[(E)-[(1R,2S,3S,5S,6R,7S,9S,10R,11E)-11-(carbamothioylhydrazinylidene)-2,3,5,6-tetrachloro-4,4-dimethoxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]thiourea

C15H16Cl4N6O2S2 — CID 129430642

IUPAC[(E)-[(1R,2S,3S,5S,6R,7S,9S,10R,11E)-11-(carbamothioylhydrazinylidene)-2,3,5,6-tetrachloro-4,4-dimethoxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]thiourea
SMILESCOC1(OC)[C@@]2(Cl)[C@H]3C(=NNC(N)=S)[C@H]4[C@H]5/C(=N/NC(N)=S)[C@H]3[C@@]1(Cl)[C@@]5(Cl)[C@]42Cl
InChIInChI=1S/C15H16Cl4N6O2S2/c1-26-15(27-2)13(18)5-6-8(23-25-10(21)29)4-3(7(5)22-24-9(20)28)11(13,16)12(4,17)14(6,15)19/h3-6H,1-2H3,(H3,20,24,28)(H3,21,25,29)/b22-7-,23-8?/t3-,4+,5-,6+,11-,12+,13+,14+/m0/s1
InChIKeyGPISEBNDYFTGNA-IWCIJKHQSA-N
MW518.28 g/mol
LogP0.80
Rot. Bonds4

About [(E)-[(1R,2S,3S,5S,6R,7S,9S,10R,11E)-11-(carbamothioylhydrazinylidene)-2,3,5,6-tetrachloro-4,4-dimethoxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]thiourea

[(E)-[(1R,2S,3S,5S,6R,7S,9S,10R,11E)-11-(carbamothioylhydrazinylidene)-2,3,5,6-tetrachloro-4,4-dimethoxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]thiourea (PubChem CID 129430642) has the molecular formula C15H16Cl4N6O2S2 and a molecular weight of 518.28 g/mol. Its IUPAC name is [(E)-[(1R,2S,3S,5S,6R,7S,9S,10R,11E)-11-(carbamothioylhydrazinylidene)-2,3,5,6-tetrachloro-4,4-dimethoxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(1R,2S,3S,5S,6R,7S,9S,10R,11E)-11-(carbamothioylhydrazinylidene)-2,3,5,6-tetrachloro-4,4-dimethoxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]thiourea
PubChem CID129430642
Molecular FormulaC15H16Cl4N6O2S2
Molecular Weight518.28 g/mol
Exact Mass515.95
IUPAC Name[(E)-[(1R,2S,3S,5S,6R,7S,9S,10R,11E)-11-(carbamothioylhydrazinylidene)-2,3,5,6-tetrachloro-4,4-dimethoxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]thiourea
SMILESCOC1(OC)[C@@]2(Cl)[C@H]3C(=NNC(N)=S)[C@H]4[C@H]5/C(=N/NC(N)=S)[C@H]3[C@@]1(Cl)[C@@]5(Cl)[C@]42Cl
InChIInChI=1S/C15H16Cl4N6O2S2/c1-26-15(27-2)13(18)5-6-8(23-25-10(21)29)4-3(7(5)22-24-9(20)28)11(13,16)12(4,17)14(6,15)19/h3-6H,1-2H3,(H3,20,24,28)(H3,21,25,29)/b22-7-,23-8?/t3-,4+,5-,6+,11-,12+,13+,14+/m0/s1
InChIKeyGPISEBNDYFTGNA-IWCIJKHQSA-N
XLogP0.80
TPSA119.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.28
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(E)-[(1R,2S,3S,5S,6R,7S,9S,10R,11E)-11-(carbamothioylhydrazinylidene)-2,3,5,6-tetrachloro-4,4-dimethoxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]thiourea with MolForge

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Related Compounds

[(2,4,4-trimethylcyclopentylidene)amino]thiourea
CID 106664305
cis-(1R,3Z,4R)-3-(carbamothioylhydrazinylidene)-1,4-dimethylcyclopentane-1-carboxylic acid
CID 99995804
[(3-methoxycyclohexylidene)amino]thiourea
CID 106874576
[(3,5-dimethylcyclohexylidene)amino]thiourea
CID 65212363
(cyclobutylideneamino)thiourea
CID 5091999
[(Z)-[(2E)-2-(carbamothioylhydrazinylidene)cyclohexylidene]amino]thiourea
CID 6399292
(cyclopentylideneamino)thiourea
CID 690102
[(2,2-dimethylcyclopentylidene)amino]thiourea
CID 79863322
[(4-propan-2-ylcyclohexylidene)amino]thiourea
CID 65212366
[(E)-[(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]amino]thiourea
CID 10958503
[[(3R)-3-methylcyclohexylidene]amino]thiourea
CID 124838605
[(3-methyl-2-oxocyclopentylidene)amino]thiourea
CID 71350983

Frequently Asked Questions

What is the IUPAC name of [(E)-[(1R,2S,3S,5S,6R,7S,9S,10R,11E)-11-(carbamothioylhydrazinylidene)-2,3,5,6-tetrachloro-4,4-dimethoxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]thiourea?
The IUPAC name of [(E)-[(1R,2S,3S,5S,6R,7S,9S,10R,11E)-11-(carbamothioylhydrazinylidene)-2,3,5,6-tetrachloro-4,4-dimethoxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]thiourea (CID 129430642) is [(E)-[(1R,2S,3S,5S,6R,7S,9S,10R,11E)-11-(carbamothioylhydrazinylidene)-2,3,5,6-tetrachloro-4,4-dimethoxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(1R,2S,3S,5S,6R,7S,9S,10R,11E)-11-(carbamothioylhydrazinylidene)-2,3,5,6-tetrachloro-4,4-dimethoxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]thiourea?
The canonical SMILES for [(E)-[(1R,2S,3S,5S,6R,7S,9S,10R,11E)-11-(carbamothioylhydrazinylidene)-2,3,5,6-tetrachloro-4,4-dimethoxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]thiourea is COC1(OC)[C@@]2(Cl)[C@H]3C(=NNC(N)=S)[C@H]4[C@H]5/C(=N/NC(N)=S)[C@H]3[C@@]1(Cl)[C@@]5(Cl)[C@]42Cl.
What is the InChIKey of [(E)-[(1R,2S,3S,5S,6R,7S,9S,10R,11E)-11-(carbamothioylhydrazinylidene)-2,3,5,6-tetrachloro-4,4-dimethoxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]thiourea?
The InChIKey is GPISEBNDYFTGNA-IWCIJKHQSA-N. The full InChI is InChI=1S/C15H16Cl4N6O2S2/c1-26-15(27-2)13(18)5-6-8(23-25-10(21)29)4-3(7(5)22-24-9(20)28)11(13,16)12(4,17)14(6,15)19/h3-6H,1-2H3,(H3,20,24,28)(H3,21,25,29)/b22-7-,23-8?/t3-,4+,5-,6+,11-,12+,13+,14+/m0/s1.
What are the key properties of [(E)-[(1R,2S,3S,5S,6R,7S,9S,10R,11E)-11-(carbamothioylhydrazinylidene)-2,3,5,6-tetrachloro-4,4-dimethoxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]thiourea?
[(E)-[(1R,2S,3S,5S,6R,7S,9S,10R,11E)-11-(carbamothioylhydrazinylidene)-2,3,5,6-tetrachloro-4,4-dimethoxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]thiourea has a molecular weight of 518.28 g/mol, XLogP of 0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1R,2S,3S,5S,6R,7S,9S,10R,11E)-11-(carbamothioylhydrazinylidene)-2,3,5,6-tetrachloro-4,4-dimethoxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanylidene]amino]thiourea is sourced from PubChem (CID 129430642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).