3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide

C13H17BrN2S — CID 82805006

IUPAC3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCC2CCCC2)c(Br)c1
InChIInChI=1S/C13H17BrN2S/c14-11-7-10(13(15)17)5-6-12(11)16-8-9-3-1-2-4-9/h5-7,9,16H,1-4,8H2,(H2,15,17)
InChIKeyFCZPDXWEBCDGHY-UHFFFAOYSA-N
MW313.26 g/mol
LogP3.69
Rot. Bonds4

About 3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide

3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide (PubChem CID 82805006) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide
PubChem CID82805006
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCC2CCCC2)c(Br)c1
InChIInChI=1S/C13H17BrN2S/c14-11-7-10(13(15)17)5-6-12(11)16-8-9-3-1-2-4-9/h5-7,9,16H,1-4,8H2,(H2,15,17)
InChIKeyFCZPDXWEBCDGHY-UHFFFAOYSA-N
XLogP3.69
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 53.69
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

3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 82804459
3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide
CID 82804845
2-(2-bromo-4-carbamothioylanilino)-N-cyclopropylacetamide
CID 82804920
3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 82805271
2-bromo-N-(cycloheptylmethyl)-4-iodoaniline
CID 114258973
3-(2-bromo-4-carbamothioylanilino)propanamide
CID 82804027
ethyl 2-(2-bromo-4-carbamothioylanilino)acetate
CID 82805016
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
2-(cyclohexylmethylamino)benzenecarbothioamide
CID 43371658
3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
CID 82801301
N-(2-bromo-4-carbamothioylphenyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 107789618
2-bromo-N-(cyclopropylmethyl)-4-fluoroaniline
CID 43560333

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide (CID 82805006) is 3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCC2CCCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide?
The InChIKey is FCZPDXWEBCDGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c14-11-7-10(13(15)17)5-6-12(11)16-8-9-3-1-2-4-9/h5-7,9,16H,1-4,8H2,(H2,15,17).
What are the key properties of 3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide?
3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide has a molecular weight of 313.26 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 82805006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).