2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]propanamide

C16H22Cl3N3OS — CID 2830613

IUPAC2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]propanamide
SMILESCc1ccc(NC(=S)NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)c(C)c1
InChIInChI=1S/C16H22Cl3N3OS/c1-9-6-7-11(10(2)8-9)20-14(24)22-12(16(17,18)19)21-13(23)15(3,4)5/h6-8,12H,1-5H3,(H,21,23)(H2,20,22,24)
InChIKeyUUNPODDZNWZPRZ-UHFFFAOYSA-N
MW410.80 g/mol
LogP4.45
Rot. Bonds3

About 2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]propanamide

2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]propanamide (PubChem CID 2830613) has the molecular formula C16H22Cl3N3OS and a molecular weight of 410.80 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]propanamide
PubChem CID2830613
Molecular FormulaC16H22Cl3N3OS
Molecular Weight410.80 g/mol
Exact Mass409.05
IUPAC Name2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]propanamide
SMILESCc1ccc(NC(=S)NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)c(C)c1
InChIInChI=1S/C16H22Cl3N3OS/c1-9-6-7-11(10(2)8-9)20-14(24)22-12(16(17,18)19)21-13(23)15(3,4)5/h6-8,12H,1-5H3,(H,21,23)(H2,20,22,24)
InChIKeyUUNPODDZNWZPRZ-UHFFFAOYSA-N
XLogP4.45
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.80
LogP ≤ 54.45
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-(((mesitylamino)carbothioyl)amino)ethyl)benzamide
CID 2887414
2-phenyl-N-(2,2,2-trichloro-1-(p-tolylamino)ethyl)acetamide
CID 4109111
N-{2,2,2-Trichloro-1-[3-(2,4-dimethyl-phenyl)-thioureido]-ethyl}-benzamide
CID 3090814
N-[(2,4-dimethylphenyl)carbamothioyl]cyclopropanecarboxamide
CID 833428
1-(2,6-Dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2373826
2-methyl-N-(2,2,2-trichloro-1-{[(2,4-dimethylphenyl)carbamothioyl]amino}ethyl)benzamide
CID 2829992
N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
CID 2830626
N-{1-[(anilinocarbothioyl)amino]-2,2,2-trichloroethyl}-3-methylbutanamide
CID 3091280
N,N-dimethyl-N'-(2,2,2-trichloro-1-{[(2,5-dimethylanilino)carbothioyl]amino}ethyl)urea
CID 3091293
2-fluoro-N-{2,2,2-trichloro-1-[(2-toluidinocarbothioyl)amino]ethyl}acetamide
CID 3641256
(E)-3-phenyl-N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 5337626

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]propanamide (CID 2830613) is 2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]propanamide is Cc1ccc(NC(=S)NC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)c(C)c1.
What is the InChIKey of 2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]propanamide?
The InChIKey is UUNPODDZNWZPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl3N3OS/c1-9-6-7-11(10(2)8-9)20-14(24)22-12(16(17,18)19)21-13(23)15(3,4)5/h6-8,12H,1-5H3,(H,21,23)(H2,20,22,24).
What are the key properties of 2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]propanamide?
2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]propanamide has a molecular weight of 410.80 g/mol, XLogP of 4.45, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]propanamide is sourced from PubChem (CID 2830613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).