1,1-dimethyl-3-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]urea

C12H15Cl3N4OS — CID 3091290

IUPAC1,1-dimethyl-3-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]urea
SMILESCN(C)C(=O)NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl3N4OS/c1-19(2)11(20)18-9(12(13,14)15)17-10(21)16-8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,18,20)(H2,16,17,21)
InChIKeyNWYWBTIZYZLNDW-UHFFFAOYSA-N
MW369.71 g/mol
LogP2.94
Rot. Bonds3

About 1,1-dimethyl-3-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]urea

1,1-dimethyl-3-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]urea (PubChem CID 3091290) has the molecular formula C12H15Cl3N4OS and a molecular weight of 369.71 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]urea
PubChem CID3091290
Molecular FormulaC12H15Cl3N4OS
Molecular Weight369.71 g/mol
Exact Mass368.00
IUPAC Name1,1-dimethyl-3-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]urea
SMILESCN(C)C(=O)NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl3N4OS/c1-19(2)11(20)18-9(12(13,14)15)17-10(21)16-8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,18,20)(H2,16,17,21)
InChIKeyNWYWBTIZYZLNDW-UHFFFAOYSA-N
XLogP2.94
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.71
LogP ≤ 52.94
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

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N,N-Diethyl-N'-phenylurea
CID 13906
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1-Butyl-3-phenylurea
CID 96940
N-Hexyl-N'-phenylurea
CID 2057897
1-(2-Dimethylaminoethyl)-3-phenylurea
CID 1526581
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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]urea (CID 3091290) is 1,1-dimethyl-3-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]urea is CN(C)C(=O)NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1-dimethyl-3-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]urea?
The InChIKey is NWYWBTIZYZLNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3N4OS/c1-19(2)11(20)18-9(12(13,14)15)17-10(21)16-8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,18,20)(H2,16,17,21).
What are the key properties of 1,1-dimethyl-3-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]urea?
1,1-dimethyl-3-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]urea has a molecular weight of 369.71 g/mol, XLogP of 2.94, 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-(phenylcarbamothioylamino)ethyl]urea is sourced from PubChem (CID 3091290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).