[(E)-[(1Z,4S,5R)-1-(carbamothioylhydrazinylidene)-4,5,6-trihydroxyhexan-2-ylidene]amino]thiourea

C8H16N6O3S2 — CID 98540263

IUPAC[(E)-[(1Z,4S,5R)-1-(carbamothioylhydrazinylidene)-4,5,6-trihydroxyhexan-2-ylidene]amino]thiourea
SMILESNC(=S)N/N=C\C(C[C@H](O)[C@H](O)CO)=N\NC(N)=S
InChIInChI=1S/C8H16N6O3S2/c9-7(18)13-11-2-4(12-14-8(10)19)1-5(16)6(17)3-15/h2,5-6,15-17H,1,3H2,(H3,9,13,18)(H3,10,14,19)/b11-2-,12-4+/t5-,6+/m0/s1
InChIKeyPNSVYDQCLLYORN-BJVNPULRSA-N
MW308.39 g/mol
LogP-2.90
Rot. Bonds7

About [(E)-[(1Z,4S,5R)-1-(carbamothioylhydrazinylidene)-4,5,6-trihydroxyhexan-2-ylidene]amino]thiourea

[(E)-[(1Z,4S,5R)-1-(carbamothioylhydrazinylidene)-4,5,6-trihydroxyhexan-2-ylidene]amino]thiourea (PubChem CID 98540263) has the molecular formula C8H16N6O3S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is [(E)-[(1Z,4S,5R)-1-(carbamothioylhydrazinylidene)-4,5,6-trihydroxyhexan-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(1Z,4S,5R)-1-(carbamothioylhydrazinylidene)-4,5,6-trihydroxyhexan-2-ylidene]amino]thiourea
PubChem CID98540263
Molecular FormulaC8H16N6O3S2
Molecular Weight308.39 g/mol
Exact Mass308.07
IUPAC Name[(E)-[(1Z,4S,5R)-1-(carbamothioylhydrazinylidene)-4,5,6-trihydroxyhexan-2-ylidene]amino]thiourea
SMILESNC(=S)N/N=C\C(C[C@H](O)[C@H](O)CO)=N\NC(N)=S
InChIInChI=1S/C8H16N6O3S2/c9-7(18)13-11-2-4(12-14-8(10)19)1-5(16)6(17)3-15/h2,5-6,15-17H,1,3H2,(H3,9,13,18)(H3,10,14,19)/b11-2-,12-4+/t5-,6+/m0/s1
InChIKeyPNSVYDQCLLYORN-BJVNPULRSA-N
XLogP-2.90
TPSA161.51 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.39
LogP ≤ 5-2.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(E)-[(1E)-1-(carbamothioylhydrazinylidene)pentan-2-ylidene]amino]thiourea
CID 23266274
N-[(E)-[(2Z,4R,5R)-2-(benzoylhydrazinylidene)-4,5,6-trihydroxyhexylidene]amino]benzamide
CID 171921326
[(E)-[(2E)-2-(carbamothioylhydrazinylidene)ethylidene]amino]thiourea;propane
CID 172974668
[(Z)-2,2-dichloroethylideneamino]thiourea
CID 6044632
[(Z)-[(Z)-2-ethylhex-2-enylidene]amino]thiourea
CID 92531930
1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea;copper
CID 10469805
(2R,3S,4S,5S,6Z)-6-(carbamothioylhydrazinylidene)-2,3,4,5-tetrahydroxyhexanoic acid
CID 124776177
(3-methylbutan-2-ylideneamino)thiourea
CID 4209785
(2,3,3-triethylpentylideneamino)thiourea
CID 121266890
[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]urea
CID 129449936
[(Z)-[(2Z)-2-hydroxyiminopentan-3-ylidene]amino]thiourea
CID 135484991
[(Z)-1,1-diethoxypropan-2-ylideneamino]thiourea
CID 6305857

Frequently Asked Questions

What is the IUPAC name of [(E)-[(1Z,4S,5R)-1-(carbamothioylhydrazinylidene)-4,5,6-trihydroxyhexan-2-ylidene]amino]thiourea?
The IUPAC name of [(E)-[(1Z,4S,5R)-1-(carbamothioylhydrazinylidene)-4,5,6-trihydroxyhexan-2-ylidene]amino]thiourea (CID 98540263) is [(E)-[(1Z,4S,5R)-1-(carbamothioylhydrazinylidene)-4,5,6-trihydroxyhexan-2-ylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(1Z,4S,5R)-1-(carbamothioylhydrazinylidene)-4,5,6-trihydroxyhexan-2-ylidene]amino]thiourea?
The canonical SMILES for [(E)-[(1Z,4S,5R)-1-(carbamothioylhydrazinylidene)-4,5,6-trihydroxyhexan-2-ylidene]amino]thiourea is NC(=S)N/N=C\C(C[C@H](O)[C@H](O)CO)=N\NC(N)=S.
What is the InChIKey of [(E)-[(1Z,4S,5R)-1-(carbamothioylhydrazinylidene)-4,5,6-trihydroxyhexan-2-ylidene]amino]thiourea?
The InChIKey is PNSVYDQCLLYORN-BJVNPULRSA-N. The full InChI is InChI=1S/C8H16N6O3S2/c9-7(18)13-11-2-4(12-14-8(10)19)1-5(16)6(17)3-15/h2,5-6,15-17H,1,3H2,(H3,9,13,18)(H3,10,14,19)/b11-2-,12-4+/t5-,6+/m0/s1.
What are the key properties of [(E)-[(1Z,4S,5R)-1-(carbamothioylhydrazinylidene)-4,5,6-trihydroxyhexan-2-ylidene]amino]thiourea?
[(E)-[(1Z,4S,5R)-1-(carbamothioylhydrazinylidene)-4,5,6-trihydroxyhexan-2-ylidene]amino]thiourea has a molecular weight of 308.39 g/mol, XLogP of -2.90, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1Z,4S,5R)-1-(carbamothioylhydrazinylidene)-4,5,6-trihydroxyhexan-2-ylidene]amino]thiourea is sourced from PubChem (CID 98540263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).