1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]urea

C14H19Cl3N4OS — CID 3091293

IUPAC1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]urea
SMILESCc1ccc(C)c(NC(=S)NC(NC(=O)N(C)C)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C14H19Cl3N4OS/c1-8-5-6-9(2)10(7-8)18-12(23)19-11(14(15,16)17)20-13(22)21(3)4/h5-7,11H,1-4H3,(H,20,22)(H2,18,19,23)
InChIKeyLXHPSHVBAGIGKA-UHFFFAOYSA-N
MW397.76 g/mol
LogP3.56
Rot. Bonds3

About 1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]urea

1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]urea (PubChem CID 3091293) has the molecular formula C14H19Cl3N4OS and a molecular weight of 397.76 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]urea
PubChem CID3091293
Molecular FormulaC14H19Cl3N4OS
Molecular Weight397.76 g/mol
Exact Mass396.03
IUPAC Name1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]urea
SMILESCc1ccc(C)c(NC(=S)NC(NC(=O)N(C)C)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C14H19Cl3N4OS/c1-8-5-6-9(2)10(7-8)18-12(23)19-11(14(15,16)17)20-13(22)21(3)4/h5-7,11H,1-4H3,(H,20,22)(H2,18,19,23)
InChIKeyLXHPSHVBAGIGKA-UHFFFAOYSA-N
XLogP3.56
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.76
LogP ≤ 53.56
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
Urea, 1-(2-chloroethyl)-3-(m-tolyl)-
CID 97216
1,1-Dibutyl-3-(2,5-xylyl)urea
CID 3403458
N'-(2,5-dimethylphenyl)-N,N-dimethylthiourea
CID 2731441
N-(2,5-dimethylphenyl)azepane-1-carboxamide
CID 17278277
N-(2-Chloroethyl)-N'-(3-pentylphenyl)urea
CID 44423552
N-(2-Chloroethyl)-N'-(3-hexylphenyl)urea
CID 44423553
Urea, 1-(2-chloroethyl)-3-(o-propylphenyl)-
CID 293581
2,2-dimethyl-N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]propanamide
CID 2830613
1-(2,5-Dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione
CID 751727
N-[2,2,2-trichloro-1-[(2,4-dimethylphenyl)carbamothioylamino]ethyl]acetamide
CID 2830626
N'-{1-[(anilinocarbothioyl)amino]-2,2,2-trichloroethyl}-N,N-dimethylurea
CID 3091290

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]urea (CID 3091293) is 1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]urea is Cc1ccc(C)c(NC(=S)NC(NC(=O)N(C)C)C(Cl)(Cl)Cl)c1.
What is the InChIKey of 1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]urea?
The InChIKey is LXHPSHVBAGIGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl3N4OS/c1-8-5-6-9(2)10(7-8)18-12(23)19-11(14(15,16)17)20-13(22)21(3)4/h5-7,11H,1-4H3,(H,20,22)(H2,18,19,23).
What are the key properties of 1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]urea?
1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]urea has a molecular weight of 397.76 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]urea is sourced from PubChem (CID 3091293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).