1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea

C16H12BrN3O2S — CID 11257786

IUPAC1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Br)cc1)c1cc2ccccc2o1
InChIInChI=1S/C16H12BrN3O2S/c17-11-5-7-12(8-6-11)18-16(23)20-19-15(21)14-9-10-3-1-2-4-13(10)22-14/h1-9H,(H,19,21)(H2,18,20,23)
InChIKeyWGRVGMTZQQBVPR-UHFFFAOYSA-N
MW390.26 g/mol
LogP3.83
Rot. Bonds2

About 1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea

1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea (PubChem CID 11257786) has the molecular formula C16H12BrN3O2S and a molecular weight of 390.26 g/mol. Its IUPAC name is 1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea
PubChem CID11257786
Molecular FormulaC16H12BrN3O2S
Molecular Weight390.26 g/mol
Exact Mass388.98
IUPAC Name1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(Br)cc1)c1cc2ccccc2o1
InChIInChI=1S/C16H12BrN3O2S/c17-11-5-7-12(8-6-11)18-16(23)20-19-15(21)14-9-10-3-1-2-4-13(10)22-14/h1-9H,(H,19,21)(H2,18,20,23)
InChIKeyWGRVGMTZQQBVPR-UHFFFAOYSA-N
XLogP3.83
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 53.83
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

N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
N-[(4-bromophenyl)carbamothioyl]-2-oxochromene-3-carboxamide
CID 2333906
N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016910
N-[4-[(4-bromophenyl)methylideneamino]phenyl]-1-benzofuran-2-carboxamide
CID 66557630
N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317180
N-(3-bromophenyl)-1-benzofuran-2-carboxamide
CID 802478
N-(4-iodophenyl)-1-benzofuran-2-carboxamide
CID 986281
N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016545
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692
N-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112130
1-(1-benzofuran-2-carbonylamino)-3-pentylthiourea
CID 9220418
1-[(5-bromo-2-hydroxybenzoyl)amino]-3-(4-bromophenyl)thiourea
CID 143729295

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea?
The IUPAC name of 1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea (CID 11257786) is 1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea.
What is the SMILES notation for 1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea?
The canonical SMILES for 1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea is O=C(NNC(=S)Nc1ccc(Br)cc1)c1cc2ccccc2o1.
What is the InChIKey of 1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea?
The InChIKey is WGRVGMTZQQBVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O2S/c17-11-5-7-12(8-6-11)18-16(23)20-19-15(21)14-9-10-3-1-2-4-13(10)22-14/h1-9H,(H,19,21)(H2,18,20,23).
What are the key properties of 1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea?
1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea has a molecular weight of 390.26 g/mol, XLogP of 3.83, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-carbonylamino)-3-(4-bromophenyl)thiourea is sourced from PubChem (CID 11257786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).