3-methyl-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]butanamide

C14H18Cl3N3OS — CID 3091280

IUPAC3-methyl-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]butanamide
SMILESCC(C)CC(=O)NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18Cl3N3OS/c1-9(2)8-11(21)19-12(14(15,16)17)20-13(22)18-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyNRQGXXMSVSAQJU-UHFFFAOYSA-N
MW382.74 g/mol
LogP3.83
Rot. Bonds5

About 3-methyl-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]butanamide

3-methyl-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]butanamide (PubChem CID 3091280) has the molecular formula C14H18Cl3N3OS and a molecular weight of 382.74 g/mol. Its IUPAC name is 3-methyl-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]butanamide
PubChem CID3091280
Molecular FormulaC14H18Cl3N3OS
Molecular Weight382.74 g/mol
Exact Mass381.02
IUPAC Name3-methyl-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]butanamide
SMILESCC(C)CC(=O)NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H18Cl3N3OS/c1-9(2)8-11(21)19-12(14(15,16)17)20-13(22)18-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyNRQGXXMSVSAQJU-UHFFFAOYSA-N
XLogP3.83
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.74
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]propanamide
CID 2830614
N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]butanamide
CID 2830050
1-[2-(2-Oxopyrrolidin-1-yl)ethyl]-3-phenylthiourea
CID 759774
2-methyl-N-(2,2,2-trichloro-1-{[(4-sulfamoylphenyl)carbamothioyl]amino}ethyl)propanamide
CID 2829950
1-[3-(2-Oxopyrrolidin-1-yl)propyl]-3-phenylthiourea
CID 1916854
2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]propanamide
CID 2830613
3-methyl-N-[2,2,2-trichloro-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]ethyl]butanamide
CID 3609780
N-(cyclobutylcarbonyl)-N'-[4-(diethylamino)phenyl]thiourea
CID 1226715
N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
CID 2830626
N-[1-({[(2-bromophenyl)amino]carbonothioyl}amino)-2,2,2-trichloroethyl]propanamide
CID 2906627
N'-{1-[(anilinocarbothioyl)amino]-2,2,2-trichloroethyl}-N,N-dimethylurea
CID 3091290
2,2-dichloro-1-methyl-N-[methyl(phenyl)carbamothioyl]cyclopropane-1-carboxamide
CID 3300772

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]butanamide?
The IUPAC name of 3-methyl-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]butanamide (CID 3091280) is 3-methyl-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]butanamide.
What is the SMILES notation for 3-methyl-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]butanamide?
The canonical SMILES for 3-methyl-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]butanamide is CC(C)CC(=O)NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-methyl-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]butanamide?
The InChIKey is NRQGXXMSVSAQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3N3OS/c1-9(2)8-11(21)19-12(14(15,16)17)20-13(22)18-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,19,21)(H2,18,20,22).
What are the key properties of 3-methyl-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]butanamide?
3-methyl-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]butanamide has a molecular weight of 382.74 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]butanamide is sourced from PubChem (CID 3091280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).