1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea

C13H17Cl3N4O2S — CID 7036833

IUPAC1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea
SMILESCOc1ccccc1NC(=S)NC(NC(=O)N(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C13H17Cl3N4O2S/c1-20(2)12(21)19-10(13(14,15)16)18-11(23)17-8-6-4-5-7-9(8)22-3/h4-7,10H,1-3H3,(H,19,21)(H2,17,18,23)
InChIKeyGGMNNTRYORIZAR-UHFFFAOYSA-N
MW399.73 g/mol
LogP2.95
Rot. Bonds4

About 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea

1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea (PubChem CID 7036833) has the molecular formula C13H17Cl3N4O2S and a molecular weight of 399.73 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea
PubChem CID7036833
Molecular FormulaC13H17Cl3N4O2S
Molecular Weight399.73 g/mol
Exact Mass398.01
IUPAC Name1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea
SMILESCOc1ccccc1NC(=S)NC(NC(=O)N(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C13H17Cl3N4O2S/c1-20(2)12(21)19-10(13(14,15)16)18-11(23)17-8-6-4-5-7-9(8)22-3/h4-7,10H,1-3H3,(H,19,21)(H2,17,18,23)
InChIKeyGGMNNTRYORIZAR-UHFFFAOYSA-N
XLogP2.95
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.73
LogP ≤ 52.95
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

N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]prop-2-enamide
CID 5063371
3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]benzamide
CID 2887204
1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]urea
CID 3091296
3-(2-methoxyphenyl)-1,1-dimethylurea
CID 4216204
2-methoxy-N-[2,2,2-trichloro-1-[(2-iodophenyl)carbamothioylamino]ethyl]benzamide
CID 3745827
1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea
CID 2887248
2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 1354114
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 1380668
2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 2831480
2-methoxy-N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3735632
2-methoxy-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3465127
4-methoxy-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380239

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea (CID 7036833) is 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea is COc1ccccc1NC(=S)NC(NC(=O)N(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea?
The InChIKey is GGMNNTRYORIZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl3N4O2S/c1-20(2)12(21)19-10(13(14,15)16)18-11(23)17-8-6-4-5-7-9(8)22-3/h4-7,10H,1-3H3,(H,19,21)(H2,17,18,23).
What are the key properties of 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea?
1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea has a molecular weight of 399.73 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea is sourced from PubChem (CID 7036833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).