[[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea;ethane

C28H38N6S2 — CID 161292673

IUPAC[[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea;ethane
SMILESCC.CC.CC.NC(=S)NN=C(c1ccccc1)c1ccc(C(=NNC(N)=S)c2ccccc2)cc1
InChIInChI=1S/C22H20N6S2.3C2H6/c23-21(29)27-25-19(15-7-3-1-4-8-15)17-11-13-18(14-12-17)20(26-28-22(24)30)16-9-5-2-6-10-16;3*1-2/h1-14H,(H3,23,27,29)(H3,24,28,30);3*1-2H3
InChIKeyVGOHAKRGPXBKAL-UHFFFAOYSA-N
MW522.79 g/mol
LogP5.94
Rot. Bonds6

About [[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea;ethane

[[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea;ethane (PubChem CID 161292673) has the molecular formula C28H38N6S2 and a molecular weight of 522.79 g/mol. Its IUPAC name is [[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea;ethane.

Molecular Properties

Compound Name[[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea;ethane
PubChem CID161292673
Molecular FormulaC28H38N6S2
Molecular Weight522.79 g/mol
Exact Mass522.26
IUPAC Name[[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea;ethane
SMILESCC.CC.CC.NC(=S)NN=C(c1ccccc1)c1ccc(C(=NNC(N)=S)c2ccccc2)cc1
InChIInChI=1S/C22H20N6S2.3C2H6/c23-21(29)27-25-19(15-7-3-1-4-8-15)17-11-13-18(14-12-17)20(26-28-22(24)30)16-9-5-2-6-10-16;3*1-2/h1-14H,(H3,23,27,29)(H3,24,28,30);3*1-2H3
InChIKeyVGOHAKRGPXBKAL-UHFFFAOYSA-N
XLogP5.94
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.79
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

Benzophenone thiosemicarbazide
CID 3001308
3-Mercapto-5,6-diphenyl-1,2,4-triazine
CID 700795
[(Z)-1-[4-[(Z)-N-(carbamothioylamino)-C-methyl-carbonimidoyl]phenyl]ethylideneamino]thiourea
CID 5387783
[(Z)-1-(4-methylphenyl)ethylideneamino]thiourea
CID 5354385
[(E)-[(4-methylphenyl)-phenylmethylidene]amino]thiourea
CID 15722900
[(E)-1-(4-methylphenyl)ethylideneamino]thiourea
CID 7728962
[(Z)-1,3-diphenylpropylideneamino]thiourea
CID 44449925
5,6-Di-p-tolyl-[1,2,4]triazine-3-thiol
CID 2382930
(2E)-2-[1-(biphenyl-4-yl)ethylidene]hydrazinecarbothioamide
CID 7224671
({(1E)-2-[4-(2-methylpropyl)phenyl]-1-azaprop-1-enyl}amino)aminomethane-1-thio ne
CID 9562859
[2-Phenylacetophenone]thiosemicarbazone
CID 52945875
1,3-Diphenylacetone thiosemicarbazone
CID 5001827

Frequently Asked Questions

What is the IUPAC name of [[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea;ethane?
The IUPAC name of [[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea;ethane (CID 161292673) is [[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea;ethane.
What is the SMILES notation for [[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea;ethane?
The canonical SMILES for [[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea;ethane is CC.CC.CC.NC(=S)NN=C(c1ccccc1)c1ccc(C(=NNC(N)=S)c2ccccc2)cc1.
What is the InChIKey of [[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea;ethane?
The InChIKey is VGOHAKRGPXBKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6S2.3C2H6/c23-21(29)27-25-19(15-7-3-1-4-8-15)17-11-13-18(14-12-17)20(26-28-22(24)30)16-9-5-2-6-10-16;3*1-2/h1-14H,(H3,23,27,29)(H3,24,28,30);3*1-2H3.
What are the key properties of [[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea;ethane?
[[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea;ethane has a molecular weight of 522.79 g/mol, XLogP of 5.94, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea;ethane is sourced from PubChem (CID 161292673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).