1-(4-bromo-2-chlorophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea

C17H14BrClN4OS — CID 2208401

IUPAC1-(4-bromo-2-chlorophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
SMILESCn1cc(C(=O)NNC(=S)Nc2ccc(Br)cc2Cl)c2ccccc21
InChIInChI=1S/C17H14BrClN4OS/c1-23-9-12(11-4-2-3-5-15(11)23)16(24)21-22-17(25)20-14-7-6-10(18)8-13(14)19/h2-9H,1H3,(H,21,24)(H2,20,22,25)
InChIKeyWRTKELGQSBKNQZ-UHFFFAOYSA-N
MW437.75 g/mol
LogP4.23
Rot. Bonds2

About 1-(4-bromo-2-chlorophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea

1-(4-bromo-2-chlorophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea (PubChem CID 2208401) has the molecular formula C17H14BrClN4OS and a molecular weight of 437.75 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
PubChem CID2208401
Molecular FormulaC17H14BrClN4OS
Molecular Weight437.75 g/mol
Exact Mass435.98
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
SMILESCn1cc(C(=O)NNC(=S)Nc2ccc(Br)cc2Cl)c2ccccc21
InChIInChI=1S/C17H14BrClN4OS/c1-23-9-12(11-4-2-3-5-15(11)23)16(24)21-22-17(25)20-14-7-6-10(18)8-13(14)19/h2-9H,1H3,(H,21,24)(H2,20,22,25)
InChIKeyWRTKELGQSBKNQZ-UHFFFAOYSA-N
XLogP4.23
TPSA58.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.75
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3,5-dimethylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 8001040
1-(2-methoxy-4-nitrophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 3836810
N'-(2,4-dichloro-5-fluorobenzoyl)-1-methylindole-3-carbohydrazide
CID 26815716
1-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea
CID 9187866
N'-(4-chlorobenzoyl)-1-methylindole-3-carbohydrazide
CID 9206903
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8816055
1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 8017250
1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 972013
1-[(1-methylindole-3-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 1297899
1-(2-benzoylphenyl)-3-(4-bromo-2-chlorophenyl)thiourea
CID 19648826
N'-(2,5-dimethylthiophene-3-carbonyl)-1-methylindole-3-carbohydrazide
CID 31737928
N-(5-chloro-2-methylphenyl)-1-methylindole-3-carboxamide
CID 40716876

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea (CID 2208401) is 1-(4-bromo-2-chlorophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea is Cn1cc(C(=O)NNC(=S)Nc2ccc(Br)cc2Cl)c2ccccc21.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea?
The InChIKey is WRTKELGQSBKNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN4OS/c1-23-9-12(11-4-2-3-5-15(11)23)16(24)21-22-17(25)20-14-7-6-10(18)8-13(14)19/h2-9H,1H3,(H,21,24)(H2,20,22,25).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea?
1-(4-bromo-2-chlorophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea has a molecular weight of 437.75 g/mol, XLogP of 4.23, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea is sourced from PubChem (CID 2208401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).