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

C22H20N6S2 — CID 123364311

IUPAC[[[4-[(Z)-N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea
SMILESNC(=S)NN=C(c1ccccc1)c1ccc(/C(=N\NC(N)=S)c2ccccc2)cc1
InChIInChI=1S/C22H20N6S2/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/h1-14H,(H3,23,27,29)(H3,24,28,30)/b25-19-,26-20?
InChIKeyFYMGJRJMKVSNBE-VCGWOGLGSA-N
MW432.58 g/mol
LogP2.86
Rot. Bonds6

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

[[[4-[(Z)-N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea (PubChem CID 123364311) has the molecular formula C22H20N6S2 and a molecular weight of 432.58 g/mol. Its IUPAC name is [[[4-[(Z)-N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea.

Molecular Properties

Compound Name[[[4-[(Z)-N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea
PubChem CID123364311
Molecular FormulaC22H20N6S2
Molecular Weight432.58 g/mol
Exact Mass432.12
IUPAC Name[[[4-[(Z)-N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea
SMILESNC(=S)NN=C(c1ccccc1)c1ccc(/C(=N\NC(N)=S)c2ccccc2)cc1
InChIInChI=1S/C22H20N6S2/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/h1-14H,(H3,23,27,29)(H3,24,28,30)/b25-19-,26-20?
InChIKeyFYMGJRJMKVSNBE-VCGWOGLGSA-N
XLogP2.86
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 52.86
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'}

Analyze [[[4-[(Z)-N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Di-2-naphthylthiocarbazone
CID 9576156
Bis(3-Fluorophenyl)-ketone]thiosemicarbazone
CID 46232386

Frequently Asked Questions

What is the IUPAC name of [[[4-[(Z)-N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea?
The IUPAC name of [[[4-[(Z)-N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea (CID 123364311) is [[[4-[(Z)-N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea.
What is the SMILES notation for [[[4-[(Z)-N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea?
The canonical SMILES for [[[4-[(Z)-N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea is NC(=S)NN=C(c1ccccc1)c1ccc(/C(=N\NC(N)=S)c2ccccc2)cc1.
What is the InChIKey of [[[4-[(Z)-N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea?
The InChIKey is FYMGJRJMKVSNBE-VCGWOGLGSA-N. The full InChI is InChI=1S/C22H20N6S2/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/h1-14H,(H3,23,27,29)(H3,24,28,30)/b25-19-,26-20?.
What are the key properties of [[[4-[(Z)-N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea?
[[[4-[(Z)-N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea has a molecular weight of 432.58 g/mol, XLogP of 2.86, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[[4-[(Z)-N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea is sourced from PubChem (CID 123364311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).