2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide

C16H15BrN2OS — CID 1303945

IUPAC2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide
SMILESC[C@H](NC(=S)NC(=O)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C16H15BrN2OS/c1-11(12-7-3-2-4-8-12)18-16(21)19-15(20)13-9-5-6-10-14(13)17/h2-11H,1H3,(H2,18,19,20,21)/t11-/m0/s1
InChIKeyASIHNZDOPLJBGC-NSHDSACASA-N
MW363.28 g/mol
LogP3.81
Rot. Bonds3

About 2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide

2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide (PubChem CID 1303945) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide
PubChem CID1303945
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide
SMILESC[C@H](NC(=S)NC(=O)c1ccccc1Br)c1ccccc1
InChIInChI=1S/C16H15BrN2OS/c1-11(12-7-3-2-4-8-12)18-16(21)19-15(20)13-9-5-6-10-14(13)17/h2-11H,1H3,(H2,18,19,20,21)/t11-/m0/s1
InChIKeyASIHNZDOPLJBGC-NSHDSACASA-N
XLogP3.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.81
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

2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43887932
2-methoxy-N-(1-phenylethylcarbamothioyl)benzamide
CID 2959068
2-bromo-N-(butan-2-ylcarbamothioyl)benzamide
CID 17137468
2-nitro-N-(1-phenylethylcarbamothioyl)benzamide
CID 3494931
5-bromo-N-(1-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide
CID 17051960
2-[(2-bromobenzoyl)amino]-N-(1-phenylethyl)benzamide
CID 4935078
N-(1-phenylethylcarbamothioyl)-2-propoxybenzamide
CID 4948645
2-(3-methylbutoxy)-N-[[(1R)-1-phenylethyl]carbamothioyl]benzamide
CID 9206226
1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
2-bromo-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4782933
N-[[(1S)-1-(1-adamantyl)ethyl]carbamothioyl]-2-bromobenzamide
CID 7311411
2-bromo-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094028

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide (CID 1303945) is 2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide is C[C@H](NC(=S)NC(=O)c1ccccc1Br)c1ccccc1.
What is the InChIKey of 2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide?
The InChIKey is ASIHNZDOPLJBGC-NSHDSACASA-N. The full InChI is InChI=1S/C16H15BrN2OS/c1-11(12-7-3-2-4-8-12)18-16(21)19-15(20)13-9-5-6-10-14(13)17/h2-11H,1H3,(H2,18,19,20,21)/t11-/m0/s1.
What are the key properties of 2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide?
2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide has a molecular weight of 363.28 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[(1S)-1-phenylethyl]carbamothioyl]benzamide is sourced from PubChem (CID 1303945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).