4-[(3-bromophenyl)methylamino]benzenecarbothioamide

C14H13BrN2S — CID 61410606

IUPAC4-[(3-bromophenyl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2cccc(Br)c2)cc1
InChIInChI=1S/C14H13BrN2S/c15-12-3-1-2-10(8-12)9-17-13-6-4-11(5-7-13)14(16)18/h1-8,17H,9H2,(H2,16,18)
InChIKeyRSHBNBUSJCAZLH-UHFFFAOYSA-N
MW321.24 g/mol
LogP3.70
Rot. Bonds4

About 4-[(3-bromophenyl)methylamino]benzenecarbothioamide

4-[(3-bromophenyl)methylamino]benzenecarbothioamide (PubChem CID 61410606) has the molecular formula C14H13BrN2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(3-bromophenyl)methylamino]benzenecarbothioamide
PubChem CID61410606
Molecular FormulaC14H13BrN2S
Molecular Weight321.24 g/mol
Exact Mass320.00
IUPAC Name4-[(3-bromophenyl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2cccc(Br)c2)cc1
InChIInChI=1S/C14H13BrN2S/c15-12-3-1-2-10(8-12)9-17-13-6-4-11(5-7-13)14(16)18/h1-8,17H,9H2,(H2,16,18)
InChIKeyRSHBNBUSJCAZLH-UHFFFAOYSA-N
XLogP3.70
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-bromophenyl)methylamino]-N,N-dimethylbenzamide
CID 43230444
N-[(3-bromophenyl)methyl]aniline;hydrochloride
CID 69090735
4-[(3-bromophenyl)methylamino]-N-(2-hydroxyethyl)benzamide
CID 43742098
N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline
CID 29276780
2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide
CID 43713933
N-[(3-bromophenyl)methyl]-4-(1H-pyrazol-5-yl)aniline
CID 43733262
5-[4-[(3-bromophenyl)methylamino]phenyl]-1,2-dihydropyrazol-3-one
CID 43708855
N-(3-bromophenyl)-4-carbamothioylbenzamide
CID 24708303
3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid
CID 82800352
4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide
CID 62314669
2-amino-3-[(3-bromophenyl)methylamino]benzamide
CID 113332669
4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026847

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methylamino]benzenecarbothioamide?
The IUPAC name of 4-[(3-bromophenyl)methylamino]benzenecarbothioamide (CID 61410606) is 4-[(3-bromophenyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-[(3-bromophenyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 4-[(3-bromophenyl)methylamino]benzenecarbothioamide is NC(=S)c1ccc(NCc2cccc(Br)c2)cc1.
What is the InChIKey of 4-[(3-bromophenyl)methylamino]benzenecarbothioamide?
The InChIKey is RSHBNBUSJCAZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S/c15-12-3-1-2-10(8-12)9-17-13-6-4-11(5-7-13)14(16)18/h1-8,17H,9H2,(H2,16,18).
What are the key properties of 4-[(3-bromophenyl)methylamino]benzenecarbothioamide?
4-[(3-bromophenyl)methylamino]benzenecarbothioamide has a molecular weight of 321.24 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 61410606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).