methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate

C12H14Cl3N3O2S — CID 2301603

IUPACmethyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate
SMILESCOC(=O)N[C@@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H14Cl3N3O2S/c1-7-4-3-5-8(6-7)16-10(21)17-9(12(13,14)15)18-11(19)20-2/h3-6,9H,1-2H3,(H,18,19)(H2,16,17,21)/t9-/m1/s1
InChIKeyYWJJLDAJTTYUEH-SECBINFHSA-N
MW370.69 g/mol
LogP3.33
Rot. Bonds3

About methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate

methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate (PubChem CID 2301603) has the molecular formula C12H14Cl3N3O2S and a molecular weight of 370.69 g/mol. Its IUPAC name is methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate
PubChem CID2301603
Molecular FormulaC12H14Cl3N3O2S
Molecular Weight370.69 g/mol
Exact Mass368.99
IUPAC Namemethyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate
SMILESCOC(=O)N[C@@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H14Cl3N3O2S/c1-7-4-3-5-8(6-7)16-10(21)17-9(12(13,14)15)18-11(19)20-2/h3-6,9H,1-2H3,(H,18,19)(H2,16,17,21)/t9-/m1/s1
InChIKeyYWJJLDAJTTYUEH-SECBINFHSA-N
XLogP3.33
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.69
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

methyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate
CID 2308955
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1380236
N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133217
4-bromo-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2302498
2-fluoro-N-[(1R)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1371818
N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]hexanamide
CID 2252609
methyl N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]carbamate
CID 2301609
2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]propanamide
CID 2829951
3-[[(1R)-2,2,2-trichloro-1-(phenylmethoxycarbonylamino)ethyl]carbamothioylamino]benzoic acid
CID 2268701
N-[(1S)-1-[(3-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]benzamide
CID 1101114
ethyl N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
CID 3269554
2-methyl-N-[2,2,2-trichloro-1-[(3-hydroxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2829995

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate (CID 2301603) is methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate is COC(=O)N[C@@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl.
What is the InChIKey of methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate?
The InChIKey is YWJJLDAJTTYUEH-SECBINFHSA-N. The full InChI is InChI=1S/C12H14Cl3N3O2S/c1-7-4-3-5-8(6-7)16-10(21)17-9(12(13,14)15)18-11(19)20-2/h3-6,9H,1-2H3,(H,18,19)(H2,16,17,21)/t9-/m1/s1.
What are the key properties of methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate?
methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate has a molecular weight of 370.69 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]carbamate is sourced from PubChem (CID 2301603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).