5-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzenecarbothioamide

C17H17BrN2S — CID 114891692

IUPAC5-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1NC1CCCc2ccccc21
InChIInChI=1S/C17H17BrN2S/c18-12-8-9-16(14(10-12)17(19)21)20-15-7-3-5-11-4-1-2-6-13(11)15/h1-2,4,6,8-10,15,20H,3,5,7H2,(H2,19,21)
InChIKeyCTMNEQUIPMUDSK-UHFFFAOYSA-N
MW361.31 g/mol
LogP4.57
Rot. Bonds3

About 5-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzenecarbothioamide

5-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzenecarbothioamide (PubChem CID 114891692) has the molecular formula C17H17BrN2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 5-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzenecarbothioamide
PubChem CID114891692
Molecular FormulaC17H17BrN2S
Molecular Weight361.31 g/mol
Exact Mass360.03
IUPAC Name5-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzenecarbothioamide
SMILESNC(=S)c1cc(Br)ccc1NC1CCCc2ccccc21
InChIInChI=1S/C17H17BrN2S/c18-12-8-9-16(14(10-12)17(19)21)20-15-7-3-5-11-4-1-2-6-13(11)15/h1-2,4,6,8-10,15,20H,3,5,7H2,(H2,19,21)
InChIKeyCTMNEQUIPMUDSK-UHFFFAOYSA-N
XLogP4.57
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 54.57
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-bromo-1-N,1-N-dimethyl-2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine
CID 43746242
3-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid
CID 82789255
2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diamine
CID 62305429
5-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 114891836
N-(2-bromo-4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43742304
N-(2,4,6-tribromophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63425782
3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzamide
CID 7810315
5-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzothiazol-2-amine
CID 63547158
1-amino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 62304428
2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile
CID 107533583
5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 114891973
4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzamide
CID 43178184

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzenecarbothioamide (CID 114891692) is 5-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzenecarbothioamide is NC(=S)c1cc(Br)ccc1NC1CCCc2ccccc21.
What is the InChIKey of 5-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzenecarbothioamide?
The InChIKey is CTMNEQUIPMUDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2S/c18-12-8-9-16(14(10-12)17(19)21)20-15-7-3-5-11-4-1-2-6-13(11)15/h1-2,4,6,8-10,15,20H,3,5,7H2,(H2,19,21).
What are the key properties of 5-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzenecarbothioamide?
5-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzenecarbothioamide has a molecular weight of 361.31 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzenecarbothioamide is sourced from PubChem (CID 114891692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).