1-(3-bromophenyl)-3-(quinoline-2-carbonylamino)thiourea

C17H13BrN4OS — CID 26956955

IUPAC1-(3-bromophenyl)-3-(quinoline-2-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1cccc(Br)c1)c1ccc2ccccc2n1
InChIInChI=1S/C17H13BrN4OS/c18-12-5-3-6-13(10-12)19-17(24)22-21-16(23)15-9-8-11-4-1-2-7-14(11)20-15/h1-10H,(H,21,23)(H2,19,22,24)
InChIKeyVOPMFNOMQGKTJW-UHFFFAOYSA-N
MW401.29 g/mol
LogP3.63
Rot. Bonds2

About 1-(3-bromophenyl)-3-(quinoline-2-carbonylamino)thiourea

1-(3-bromophenyl)-3-(quinoline-2-carbonylamino)thiourea (PubChem CID 26956955) has the molecular formula C17H13BrN4OS and a molecular weight of 401.29 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(quinoline-2-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(quinoline-2-carbonylamino)thiourea
PubChem CID26956955
Molecular FormulaC17H13BrN4OS
Molecular Weight401.29 g/mol
Exact Mass400.00
IUPAC Name1-(3-bromophenyl)-3-(quinoline-2-carbonylamino)thiourea
SMILESO=C(NNC(=S)Nc1cccc(Br)c1)c1ccc2ccccc2n1
InChIInChI=1S/C17H13BrN4OS/c18-12-5-3-6-13(10-12)19-17(24)22-21-16(23)15-9-8-11-4-1-2-7-14(11)20-15/h1-10H,(H,21,23)(H2,19,22,24)
InChIKeyVOPMFNOMQGKTJW-UHFFFAOYSA-N
XLogP3.63
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 53.63
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'}

Analyze 1-(3-bromophenyl)-3-(quinoline-2-carbonylamino)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-propan-2-ylphenyl)-3-(quinoline-2-carbonylamino)thiourea
CID 9157805
1-(3-bromophenyl)-3-(imidazo[1,2-a]pyridine-2-carbonylamino)thiourea
CID 91647418
N'-(4-bromo-2-fluorobenzoyl)quinoline-2-carbohydrazide
CID 35065853
1-(2-fluorophenyl)-3-(quinoline-2-carbonylamino)thiourea
CID 9468669
N-[3-[(quinoline-2-carbonylamino)carbamoyl]phenyl]cyclopropanecarboxamide
CID 35065087
N-(3-methylphenyl)-2-[2-oxo-2-[2-(quinoline-2-carbonyl)hydrazinyl]ethyl]sulfanylacetamide
CID 29266626
1-(3-bromophenyl)-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]thiourea
CID 9237042
N-(4-bromophenyl)quinoline-2-carboxamide
CID 5112006
N-(3-methylphenyl)quinoline-2-carbothioamide
CID 805782
N-[(3-bromophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 4197624
N-(4-bromo-3-fluorophenyl)quinoline-2-carboxamide
CID 65435460
N-(3-bromophenyl)-2-quinolin-2-ylsulfanylacetamide
CID 7755220

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(quinoline-2-carbonylamino)thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-(quinoline-2-carbonylamino)thiourea (CID 26956955) is 1-(3-bromophenyl)-3-(quinoline-2-carbonylamino)thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-(quinoline-2-carbonylamino)thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-(quinoline-2-carbonylamino)thiourea is O=C(NNC(=S)Nc1cccc(Br)c1)c1ccc2ccccc2n1.
What is the InChIKey of 1-(3-bromophenyl)-3-(quinoline-2-carbonylamino)thiourea?
The InChIKey is VOPMFNOMQGKTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4OS/c18-12-5-3-6-13(10-12)19-17(24)22-21-16(23)15-9-8-11-4-1-2-7-14(11)20-15/h1-10H,(H,21,23)(H2,19,22,24).
What are the key properties of 1-(3-bromophenyl)-3-(quinoline-2-carbonylamino)thiourea?
1-(3-bromophenyl)-3-(quinoline-2-carbonylamino)thiourea has a molecular weight of 401.29 g/mol, XLogP of 3.63, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(quinoline-2-carbonylamino)thiourea is sourced from PubChem (CID 26956955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).