1-(4-chlorophenyl)-3-[(3-methyl-1-benzothiophen-2-yl)methylideneamino]thiourea

C17H14ClN3S2 — CID 2824330

IUPAC1-(4-chlorophenyl)-3-[(3-methyl-1-benzothiophen-2-yl)methylideneamino]thiourea
SMILESCc1c(C=NNC(=S)Nc2ccc(Cl)cc2)sc2ccccc12
InChIInChI=1S/C17H14ClN3S2/c1-11-14-4-2-3-5-15(14)23-16(11)10-19-21-17(22)20-13-8-6-12(18)7-9-13/h2-10H,1H3,(H2,20,21,22)
InChIKeyBJLJEVXPVSSWTG-UHFFFAOYSA-N
MW359.91 g/mol
LogP5.18
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[(3-methyl-1-benzothiophen-2-yl)methylideneamino]thiourea

1-(4-chlorophenyl)-3-[(3-methyl-1-benzothiophen-2-yl)methylideneamino]thiourea (PubChem CID 2824330) has the molecular formula C17H14ClN3S2 and a molecular weight of 359.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3-methyl-1-benzothiophen-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3-methyl-1-benzothiophen-2-yl)methylideneamino]thiourea
PubChem CID2824330
Molecular FormulaC17H14ClN3S2
Molecular Weight359.91 g/mol
Exact Mass359.03
IUPAC Name1-(4-chlorophenyl)-3-[(3-methyl-1-benzothiophen-2-yl)methylideneamino]thiourea
SMILESCc1c(C=NNC(=S)Nc2ccc(Cl)cc2)sc2ccccc12
InChIInChI=1S/C17H14ClN3S2/c1-11-14-4-2-3-5-15(14)23-16(11)10-19-21-17(22)20-13-8-6-12(18)7-9-13/h2-10H,1H3,(H2,20,21,22)
InChIKeyBJLJEVXPVSSWTG-UHFFFAOYSA-N
XLogP5.18
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.91
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(E)-(2-bromophenyl)methylideneamino]-3-(4-chlorophenyl)thiourea
CID 6902916
1-[(Z)-[5-(4-chloroanilino)-1,3,4-thiadiazol-2-yl]methylideneamino]-3-(4-methylphenyl)thiourea
CID 6413141
1-[(3-bromophenyl)methylideneamino]-3-(4-chlorophenyl)thiourea
CID 123276505
1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea
CID 3813844
1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4980287
1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
CID 5417284
2-chloro-N-[(E)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]benzamide
CID 135576830
1-[(E)-ethylideneamino]-3-phenylthiourea
CID 12593777
3-methyl-2-(2-methylprop-1-enyl)-1-benzothiophene
CID 153139876
1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 162673297
1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508576
1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea
CID 11371268

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3-methyl-1-benzothiophen-2-yl)methylideneamino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3-methyl-1-benzothiophen-2-yl)methylideneamino]thiourea (CID 2824330) is 1-(4-chlorophenyl)-3-[(3-methyl-1-benzothiophen-2-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3-methyl-1-benzothiophen-2-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3-methyl-1-benzothiophen-2-yl)methylideneamino]thiourea is Cc1c(C=NNC(=S)Nc2ccc(Cl)cc2)sc2ccccc12.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3-methyl-1-benzothiophen-2-yl)methylideneamino]thiourea?
The InChIKey is BJLJEVXPVSSWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3S2/c1-11-14-4-2-3-5-15(14)23-16(11)10-19-21-17(22)20-13-8-6-12(18)7-9-13/h2-10H,1H3,(H2,20,21,22).
What are the key properties of 1-(4-chlorophenyl)-3-[(3-methyl-1-benzothiophen-2-yl)methylideneamino]thiourea?
1-(4-chlorophenyl)-3-[(3-methyl-1-benzothiophen-2-yl)methylideneamino]thiourea has a molecular weight of 359.91 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3-methyl-1-benzothiophen-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 2824330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).