1-(1,2-benzothiazole-3-carbonylamino)-3-(4-chlorophenyl)thiourea

C15H11ClN4OS2 — CID 10451325

IUPAC1-(1,2-benzothiazole-3-carbonylamino)-3-(4-chlorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1)c1nsc2ccccc12
InChIInChI=1S/C15H11ClN4OS2/c16-9-5-7-10(8-6-9)17-15(22)19-18-14(21)13-11-3-1-2-4-12(11)23-20-13/h1-8H,(H,18,21)(H2,17,19,22)
InChIKeyBKRHKPULMUFHPL-UHFFFAOYSA-N
MW362.87 g/mol
LogP3.58
Rot. Bonds2

About 1-(1,2-benzothiazole-3-carbonylamino)-3-(4-chlorophenyl)thiourea

1-(1,2-benzothiazole-3-carbonylamino)-3-(4-chlorophenyl)thiourea (PubChem CID 10451325) has the molecular formula C15H11ClN4OS2 and a molecular weight of 362.87 g/mol. Its IUPAC name is 1-(1,2-benzothiazole-3-carbonylamino)-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-(1,2-benzothiazole-3-carbonylamino)-3-(4-chlorophenyl)thiourea
PubChem CID10451325
Molecular FormulaC15H11ClN4OS2
Molecular Weight362.87 g/mol
Exact Mass362.01
IUPAC Name1-(1,2-benzothiazole-3-carbonylamino)-3-(4-chlorophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Cl)cc1)c1nsc2ccccc12
InChIInChI=1S/C15H11ClN4OS2/c16-9-5-7-10(8-6-9)17-15(22)19-18-14(21)13-11-3-1-2-4-12(11)23-20-13/h1-8H,(H,18,21)(H2,17,19,22)
InChIKeyBKRHKPULMUFHPL-UHFFFAOYSA-N
XLogP3.58
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.87
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', '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-(4-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 8669499
1-[(3-aminopyrazine-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea
CID 70677465
1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 848929
1-(4-chlorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea
CID 9085295
1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 3005269
1-(4-chlorophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
CID 8746989
1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea
CID 9469078
1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea
CID 125468827
1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea
CID 2745993
1-(4-chlorophenyl)-3-[[2-(difluoromethoxy)benzoyl]amino]thiourea
CID 998417
1-[(2-chlorobenzoyl)amino]-3-phenylthiourea
CID 720612
1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea
CID 9469110

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzothiazole-3-carbonylamino)-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-(1,2-benzothiazole-3-carbonylamino)-3-(4-chlorophenyl)thiourea (CID 10451325) is 1-(1,2-benzothiazole-3-carbonylamino)-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-(1,2-benzothiazole-3-carbonylamino)-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-(1,2-benzothiazole-3-carbonylamino)-3-(4-chlorophenyl)thiourea is O=C(NNC(=S)Nc1ccc(Cl)cc1)c1nsc2ccccc12.
What is the InChIKey of 1-(1,2-benzothiazole-3-carbonylamino)-3-(4-chlorophenyl)thiourea?
The InChIKey is BKRHKPULMUFHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4OS2/c16-9-5-7-10(8-6-9)17-15(22)19-18-14(21)13-11-3-1-2-4-12(11)23-20-13/h1-8H,(H,18,21)(H2,17,19,22).
What are the key properties of 1-(1,2-benzothiazole-3-carbonylamino)-3-(4-chlorophenyl)thiourea?
1-(1,2-benzothiazole-3-carbonylamino)-3-(4-chlorophenyl)thiourea has a molecular weight of 362.87 g/mol, XLogP of 3.58, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzothiazole-3-carbonylamino)-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 10451325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).