1-[(Z)-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-3-(4-methylphenyl)thiourea

C17H15ClN6S2 — CID 6413141

IUPAC1-[(Z)-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)N/N=C\c2nnc(Nc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C17H15ClN6S2/c1-11-2-6-13(7-3-11)20-16(25)23-19-10-15-22-24-17(26-15)21-14-8-4-12(18)5-9-14/h2-10H,1H3,(H,21,24)(H2,20,23,25)/b19-10-
InChIKeyQJQJSRSUMPRQKG-GRSHGNNSSA-N
MW402.94 g/mol
LogP4.56
Rot. Bonds5

About 1-[(Z)-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-3-(4-methylphenyl)thiourea

1-[(Z)-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-3-(4-methylphenyl)thiourea (PubChem CID 6413141) has the molecular formula C17H15ClN6S2 and a molecular weight of 402.94 g/mol. Its IUPAC name is 1-[(Z)-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-3-(4-methylphenyl)thiourea
PubChem CID6413141
Molecular FormulaC17H15ClN6S2
Molecular Weight402.94 g/mol
Exact Mass402.05
IUPAC Name1-[(Z)-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)N/N=C\c2nnc(Nc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C17H15ClN6S2/c1-11-2-6-13(7-3-11)20-16(25)23-19-10-15-22-24-17(26-15)21-14-8-4-12(18)5-9-14/h2-10H,1H3,(H,21,24)(H2,20,23,25)/b19-10-
InChIKeyQJQJSRSUMPRQKG-GRSHGNNSSA-N
XLogP4.56
TPSA74.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.94
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-2-(3-methylphenoxy)acetamide
CID 4594401
1-(4-chlorophenyl)-3-[(3-methyl-1-benzothiophen-2-yl)methylideneamino]thiourea
CID 2824330
1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4980287
1-[(4-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 916423
1-[(E)-(2-bromophenyl)methylideneamino]-3-(4-chlorophenyl)thiourea
CID 6902916
1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea
CID 75087498
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 881128
5-methyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 6459689
1-(4-chlorophenyl)-3-[(4-methylphenyl)carbamothioylamino]urea
CID 832889
1-[(3-bromophenyl)methylideneamino]-3-(4-chlorophenyl)thiourea
CID 123276505
1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea
CID 904468

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(Z)-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-3-(4-methylphenyl)thiourea (CID 6413141) is 1-[(Z)-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(Z)-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)N/N=C\c2nnc(Nc3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of 1-[(Z)-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-3-(4-methylphenyl)thiourea?
The InChIKey is QJQJSRSUMPRQKG-GRSHGNNSSA-N. The full InChI is InChI=1S/C17H15ClN6S2/c1-11-2-6-13(7-3-11)20-16(25)23-19-10-15-22-24-17(26-15)21-14-8-4-12(18)5-9-14/h2-10H,1H3,(H,21,24)(H2,20,23,25)/b19-10-.
What are the key properties of 1-[(Z)-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-3-(4-methylphenyl)thiourea?
1-[(Z)-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-3-(4-methylphenyl)thiourea has a molecular weight of 402.94 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 6413141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).