N-(2-bromophenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide

C14H18BrN3O2S — CID 8788459

IUPACN-(2-bromophenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide
SMILESO=C(CNC(=S)NC[C@@H]1CCCO1)Nc1ccccc1Br
InChIInChI=1S/C14H18BrN3O2S/c15-11-5-1-2-6-12(11)18-13(19)9-17-14(21)16-8-10-4-3-7-20-10/h1-2,5-6,10H,3-4,7-9H2,(H,18,19)(H2,16,17,21)/t10-/m0/s1
InChIKeyMSYPDWLPZQHSNE-JTQLQIEISA-N
MW372.29 g/mol
LogP2.03
Rot. Bonds5

About N-(2-bromophenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide

N-(2-bromophenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide (PubChem CID 8788459) has the molecular formula C14H18BrN3O2S and a molecular weight of 372.29 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide
PubChem CID8788459
Molecular FormulaC14H18BrN3O2S
Molecular Weight372.29 g/mol
Exact Mass371.03
IUPAC NameN-(2-bromophenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide
SMILESO=C(CNC(=S)NC[C@@H]1CCCO1)Nc1ccccc1Br
InChIInChI=1S/C14H18BrN3O2S/c15-11-5-1-2-6-12(11)18-13(19)9-17-14(21)16-8-10-4-3-7-20-10/h1-2,5-6,10H,3-4,7-9H2,(H,18,19)(H2,16,17,21)/t10-/m0/s1
InChIKeyMSYPDWLPZQHSNE-JTQLQIEISA-N
XLogP2.03
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromophenyl)-2-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]acetamide
CID 8788462
4-[[2-(2-bromoanilino)-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836534
N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide
CID 8790889
1-N'-(2-bromophenyl)-1-N-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108973362
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
N-(2-bromophenyl)-2-(cyclopropylcarbamothioylamino)acetamide
CID 8788464
2-[bis(oxolan-2-ylmethyl)amino]-N-(2-bromophenyl)acetamide
CID 47056113
N'-(2-methylphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943680
1-(2-benzoylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 51390207
2-[(2-bromobenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 4935365
1-(2-benzoylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51390206
1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 131865654

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide?
The IUPAC name of N-(2-bromophenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide (CID 8788459) is N-(2-bromophenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide is O=C(CNC(=S)NC[C@@H]1CCCO1)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide?
The InChIKey is MSYPDWLPZQHSNE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18BrN3O2S/c15-11-5-1-2-6-12(11)18-13(19)9-17-14(21)16-8-10-4-3-7-20-10/h1-2,5-6,10H,3-4,7-9H2,(H,18,19)(H2,16,17,21)/t10-/m0/s1.
What are the key properties of N-(2-bromophenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide?
N-(2-bromophenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide has a molecular weight of 372.29 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide is sourced from PubChem (CID 8788459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).