N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]prop-2-enamide

C13H14Cl3N3OS — CID 51414748

IUPACN-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H14Cl3N3OS/c1-3-10(20)18-11(13(14,15)16)19-12(21)17-9-6-4-8(2)5-7-9/h3-7,11H,1H2,2H3,(H,18,20)(H2,17,19,21)/t11-/m0/s1
InChIKeyCJPFWJUNCDUXGG-NSHDSACASA-N
MW366.70 g/mol
LogP3.28
Rot. Bonds4

About N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]prop-2-enamide

N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]prop-2-enamide (PubChem CID 51414748) has the molecular formula C13H14Cl3N3OS and a molecular weight of 366.70 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]prop-2-enamide
PubChem CID51414748
Molecular FormulaC13H14Cl3N3OS
Molecular Weight366.70 g/mol
Exact Mass364.99
IUPAC NameN-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C13H14Cl3N3OS/c1-3-10(20)18-11(13(14,15)16)19-12(21)17-9-6-4-8(2)5-7-9/h3-7,11H,1H2,2H3,(H,18,20)(H2,17,19,21)/t11-/m0/s1
InChIKeyCJPFWJUNCDUXGG-NSHDSACASA-N
XLogP3.28
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.70
LogP ≤ 53.28
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 92836395
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518174
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133219
2-chloro-N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070687
2-chloro-N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 1070686
2-chloro-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]benzamide
CID 2830375
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
CID 98160970
4-methyl-N-[2,2,2-trichloro-1-[(4-phenylphenyl)carbamothioylamino]ethyl]benzamide
CID 2906186
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 2305775
N-[(1S)-2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 92640914
N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 5063371
(Z)-N-[(1R)-1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3-phenylprop-2-enamide
CID 92846953

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]prop-2-enamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]prop-2-enamide (CID 51414748) is N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]prop-2-enamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]prop-2-enamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]prop-2-enamide is C=CC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]prop-2-enamide?
The InChIKey is CJPFWJUNCDUXGG-NSHDSACASA-N. The full InChI is InChI=1S/C13H14Cl3N3OS/c1-3-10(20)18-11(13(14,15)16)19-12(21)17-9-6-4-8(2)5-7-9/h3-7,11H,1H2,2H3,(H,18,20)(H2,17,19,21)/t11-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]prop-2-enamide?
N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]prop-2-enamide has a molecular weight of 366.70 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]prop-2-enamide is sourced from PubChem (CID 51414748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).