N-(3-bromophenyl)benzenecarbothioamide

C13H10BrNS — CID 899791

IUPACN-(3-bromophenyl)benzenecarbothioamide
SMILESS=C(Nc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C13H10BrNS/c14-11-7-4-8-12(9-11)15-13(16)10-5-2-1-3-6-10/h1-9H,(H,15,16)
InChIKeyDQIBURKPDLYFOY-UHFFFAOYSA-N
MW292.20 g/mol
LogP4.24
Rot. Bonds2

About N-(3-bromophenyl)benzenecarbothioamide

N-(3-bromophenyl)benzenecarbothioamide (PubChem CID 899791) has the molecular formula C13H10BrNS and a molecular weight of 292.20 g/mol. Its IUPAC name is N-(3-bromophenyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(3-bromophenyl)benzenecarbothioamide
PubChem CID899791
Molecular FormulaC13H10BrNS
Molecular Weight292.20 g/mol
Exact Mass290.97
IUPAC NameN-(3-bromophenyl)benzenecarbothioamide
SMILESS=C(Nc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C13H10BrNS/c14-11-7-4-8-12(9-11)15-13(16)10-5-2-1-3-6-10/h1-9H,(H,15,16)
InChIKeyDQIBURKPDLYFOY-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Thiobenzanilide
CID 668263
Benzenecarbothioamide, N-(4-methylphenyl)-
CID 804617
N-benzyl-4-bromoaniline
CID 961575
N-(3-Bromophenyl)-N'-phenylthiourea
CID 875276
N-Benzyl-3-bromoaniline
CID 9965096
1-(4-Bromophenyl)-3-(2-methylphenyl)thiourea
CID 976434
1-(4-Bromophenyl)-3-(4-methylphenyl)thiourea
CID 977048
1-(4-Bromophenyl)-3-(3-methylphenyl)thiourea
CID 977124
N-(4-bromo-3-methylphenyl)-N'-phenylthiourea
CID 2234361
1-(4-Bromophenyl)-3-(2-phenylethyl)thiourea
CID 805738
N,2-diphenylethanethioamide
CID 3382645
N-(3-bromophenyl)-2,4,6-trimethylaniline
CID 127044709

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)benzenecarbothioamide?
The IUPAC name of N-(3-bromophenyl)benzenecarbothioamide (CID 899791) is N-(3-bromophenyl)benzenecarbothioamide.
What is the SMILES notation for N-(3-bromophenyl)benzenecarbothioamide?
The canonical SMILES for N-(3-bromophenyl)benzenecarbothioamide is S=C(Nc1cccc(Br)c1)c1ccccc1.
What is the InChIKey of N-(3-bromophenyl)benzenecarbothioamide?
The InChIKey is DQIBURKPDLYFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNS/c14-11-7-4-8-12(9-11)15-13(16)10-5-2-1-3-6-10/h1-9H,(H,15,16).
What are the key properties of N-(3-bromophenyl)benzenecarbothioamide?
N-(3-bromophenyl)benzenecarbothioamide has a molecular weight of 292.20 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)benzenecarbothioamide is sourced from PubChem (CID 899791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).