N-(2-bromophenyl)-2-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]acetamide

C16H22BrN3OS — CID 8788475

IUPACN-(2-bromophenyl)-2-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]acetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C16H22BrN3OS/c1-11-6-2-4-8-13(11)20-16(22)18-10-15(21)19-14-9-5-3-7-12(14)17/h3,5,7,9,11,13H,2,4,6,8,10H2,1H3,(H,19,21)(H2,18,20,22)/t11-,13+/m1/s1
InChIKeyALXDIBQGPJPDLT-YPMHNXCESA-N
MW384.34 g/mol
LogP3.43
Rot. Bonds4

About N-(2-bromophenyl)-2-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]acetamide

N-(2-bromophenyl)-2-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]acetamide (PubChem CID 8788475) has the molecular formula C16H22BrN3OS and a molecular weight of 384.34 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]acetamide
PubChem CID8788475
Molecular FormulaC16H22BrN3OS
Molecular Weight384.34 g/mol
Exact Mass383.07
IUPAC NameN-(2-bromophenyl)-2-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]acetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NCC(=O)Nc1ccccc1Br
InChIInChI=1S/C16H22BrN3OS/c1-11-6-2-4-8-13(11)20-16(22)18-10-15(21)19-14-9-5-3-7-12(14)17/h3,5,7,9,11,13H,2,4,6,8,10H2,1H3,(H,19,21)(H2,18,20,22)/t11-,13+/m1/s1
InChIKeyALXDIBQGPJPDLT-YPMHNXCESA-N
XLogP3.43
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromophenyl)-2-(cyclopropylcarbamothioylamino)acetamide
CID 8788464
2-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 11930832
2-bromo-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]benzamide
CID 2375689
N-(2-bromophenyl)-2-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]acetamide
CID 8788462
N-(2-bromophenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide
CID 8788459
N-(2-bromophenyl)-2-[(2-methylcyclopentyl)methylamino]acetamide
CID 107418229
1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8657284
1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 7924746
trans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230463
N-(2-bromophenyl)-2-[(2,4-dimethylcyclohexyl)amino]acetamide
CID 63994904
N-(2-bromophenyl)-2-cyclopentylacetamide
CID 24707693
2-methyl-N-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]benzamide
CID 47005564

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]acetamide (CID 8788475) is N-(2-bromophenyl)-2-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]acetamide is C[C@@H]1CCCC[C@@H]1NC(=S)NCC(=O)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-2-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]acetamide?
The InChIKey is ALXDIBQGPJPDLT-YPMHNXCESA-N. The full InChI is InChI=1S/C16H22BrN3OS/c1-11-6-2-4-8-13(11)20-16(22)18-10-15(21)19-14-9-5-3-7-12(14)17/h3,5,7,9,11,13H,2,4,6,8,10H2,1H3,(H,19,21)(H2,18,20,22)/t11-,13+/m1/s1.
What are the key properties of N-(2-bromophenyl)-2-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]acetamide?
N-(2-bromophenyl)-2-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]acetamide has a molecular weight of 384.34 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]acetamide is sourced from PubChem (CID 8788475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).