1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]urea

C12H13Cl5N4OS — CID 3091296

IUPAC1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]urea
SMILESCN(C)C(=O)NC(NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl5N4OS/c1-21(2)11(22)20-9(12(15,16)17)19-10(23)18-8-6(13)4-3-5-7(8)14/h3-5,9H,1-2H3,(H,20,22)(H2,18,19,23)
InChIKeyLAEARUPEIPEWQE-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.25
Rot. Bonds3

About 1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]urea

1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]urea (PubChem CID 3091296) has the molecular formula C12H13Cl5N4OS and a molecular weight of 438.60 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]urea
PubChem CID3091296
Molecular FormulaC12H13Cl5N4OS
Molecular Weight438.60 g/mol
Exact Mass435.93
IUPAC Name1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]urea
SMILESCN(C)C(=O)NC(NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13Cl5N4OS/c1-21(2)11(22)20-9(12(15,16)17)19-10(23)18-8-6(13)4-3-5-7(8)14/h3-5,9H,1-2H3,(H,20,22)(H2,18,19,23)
InChIKeyLAEARUPEIPEWQE-UHFFFAOYSA-N
XLogP4.25
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.25
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

methyl N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]carbamate
CID 2301609
4-methyl-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 2305777
4-methyl-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 5196273
2-bromo-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 2506492
4-bromo-N-[(1S)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 2302489
1,1-dimethyl-3-[(1R)-2,2,2-trichloro-1-[(2-methoxyphenyl)carbamothioylamino]ethyl]urea
CID 7036833
2-methoxy-N-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3465127
1,1-dimethyl-3-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]urea
CID 2887248
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]acetamide
CID 1048523
N-[(2,6-dichlorophenyl)carbamothioyl]acetamide
CID 12952276
1,1-dimethyl-3-[2,2,2-trichloro-1-(2,4,6-trichloroanilino)ethyl]urea
CID 3090822
3-iodo-N-[(1R)-2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 99650121

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]urea (CID 3091296) is 1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]urea is CN(C)C(=O)NC(NC(=S)Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]urea?
The InChIKey is LAEARUPEIPEWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl5N4OS/c1-21(2)11(22)20-9(12(15,16)17)19-10(23)18-8-6(13)4-3-5-7(8)14/h3-5,9H,1-2H3,(H,20,22)(H2,18,19,23).
What are the key properties of 1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]urea?
1,1-dimethyl-3-[2,2,2-trichloro-1-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]urea has a molecular weight of 438.60 g/mol, XLogP of 4.25, 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-[(2,6-dichlorophenyl)carbamothioylamino]ethyl]urea is sourced from PubChem (CID 3091296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).