1-(2-chloro-5-methylphenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea

C17H12Cl3N3OS2 — CID 11775140

IUPAC1-(2-chloro-5-methylphenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea
SMILESCc1ccc(Cl)c(NC(=S)NNC(=O)c2sc3ccc(Cl)cc3c2Cl)c1
InChIInChI=1S/C17H12Cl3N3OS2/c1-8-2-4-11(19)12(6-8)21-17(25)23-22-16(24)15-14(20)10-7-9(18)3-5-13(10)26-15/h2-7H,1H3,(H,22,24)(H2,21,23,25)
InChIKeyLQSKKPMAYYGTOR-UHFFFAOYSA-N
MW444.80 g/mol
LogP5.80
Rot. Bonds2

About 1-(2-chloro-5-methylphenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea

1-(2-chloro-5-methylphenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea (PubChem CID 11775140) has the molecular formula C17H12Cl3N3OS2 and a molecular weight of 444.80 g/mol. Its IUPAC name is 1-(2-chloro-5-methylphenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-methylphenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea
PubChem CID11775140
Molecular FormulaC17H12Cl3N3OS2
Molecular Weight444.80 g/mol
Exact Mass442.95
IUPAC Name1-(2-chloro-5-methylphenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea
SMILESCc1ccc(Cl)c(NC(=S)NNC(=O)c2sc3ccc(Cl)cc3c2Cl)c1
InChIInChI=1S/C17H12Cl3N3OS2/c1-8-2-4-11(19)12(6-8)21-17(25)23-22-16(24)15-14(20)10-7-9(18)3-5-13(10)26-15/h2-7H,1H3,(H,22,24)(H2,21,23,25)
InChIKeyLQSKKPMAYYGTOR-UHFFFAOYSA-N
XLogP5.80
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.80
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea
CID 11189914
3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 2265258
3,6-dichloro-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17316394
3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4937654
3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4009957
3-chloro-N-(2-chlorophenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 896642
1-(2,4-dichlorophenyl)-3-[(3-methylthiophene-2-carbonyl)amino]thiourea
CID 2206586
3-chloro-6-fluoro-N-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxamide
CID 16546479
3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4942217
3,6-dichloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 3897060
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
CID 607033
3,6-dichloro-N-(2,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3618411

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methylphenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea?
The IUPAC name of 1-(2-chloro-5-methylphenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea (CID 11775140) is 1-(2-chloro-5-methylphenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(2-chloro-5-methylphenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea?
The canonical SMILES for 1-(2-chloro-5-methylphenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea is Cc1ccc(Cl)c(NC(=S)NNC(=O)c2sc3ccc(Cl)cc3c2Cl)c1.
What is the InChIKey of 1-(2-chloro-5-methylphenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea?
The InChIKey is LQSKKPMAYYGTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3N3OS2/c1-8-2-4-11(19)12(6-8)21-17(25)23-22-16(24)15-14(20)10-7-9(18)3-5-13(10)26-15/h2-7H,1H3,(H,22,24)(H2,21,23,25).
What are the key properties of 1-(2-chloro-5-methylphenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea?
1-(2-chloro-5-methylphenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea has a molecular weight of 444.80 g/mol, XLogP of 5.80, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylphenyl)-3-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]thiourea is sourced from PubChem (CID 11775140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).