1-(4-chlorophenyl)-3-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]urea

C12H12Cl3N3O2 — CID 4615513

IUPAC1-(4-chlorophenyl)-3-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]urea
SMILESCC1(C(=O)NNC(=O)Nc2ccc(Cl)cc2)CC1(Cl)Cl
InChIInChI=1S/C12H12Cl3N3O2/c1-11(6-12(11,14)15)9(19)17-18-10(20)16-8-4-2-7(13)3-5-8/h2-5H,6H2,1H3,(H,17,19)(H2,16,18,20)
InChIKeyNLGKCIMXCCWZKC-UHFFFAOYSA-N
MW336.61 g/mol
LogP3.08
Rot. Bonds2

About 1-(4-chlorophenyl)-3-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]urea

1-(4-chlorophenyl)-3-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]urea (PubChem CID 4615513) has the molecular formula C12H12Cl3N3O2 and a molecular weight of 336.61 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]urea
PubChem CID4615513
Molecular FormulaC12H12Cl3N3O2
Molecular Weight336.61 g/mol
Exact Mass335.00
IUPAC Name1-(4-chlorophenyl)-3-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]urea
SMILESCC1(C(=O)NNC(=O)Nc2ccc(Cl)cc2)CC1(Cl)Cl
InChIInChI=1S/C12H12Cl3N3O2/c1-11(6-12(11,14)15)9(19)17-18-10(20)16-8-4-2-7(13)3-5-8/h2-5H,6H2,1H3,(H,17,19)(H2,16,18,20)
InChIKeyNLGKCIMXCCWZKC-UHFFFAOYSA-N
XLogP3.08
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.61
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]carbamoylamino]benzoate
CID 17388460
2,2-dichloro-N-(3-chloro-4-fluorophenyl)-1-methylcyclopropane-1-carboxamide
CID 42910446
2,2-dichloro-1-methyl-N-phenylcyclopropane-1-carboxamide
CID 16624359
[2-(4-chloroanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619175
[2-(4-chloroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619177
4-[[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]amino]benzamide
CID 26636437
2,2-dichloro-N-[(4-hydroxyphenyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
CID 110190236
4-[(4-chlorophenoxy)methyl]-N'-(2,2-dichloro-1-methylcyclopropanecarbonyl)benzohydrazide
CID 46651058
2,2-dichloro-N-(2,4-dichlorophenyl)-1-methylcyclopropane-1-carboxamide
CID 43004730
(1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 2229042
2,2-dichloro-1-methyl-N-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 17071382
N-[4-[[(4-chlorophenyl)carbamoylamino]carbamoyl]phenyl]acetamide
CID 910323

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]urea (CID 4615513) is 1-(4-chlorophenyl)-3-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]urea is CC1(C(=O)NNC(=O)Nc2ccc(Cl)cc2)CC1(Cl)Cl.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]urea?
The InChIKey is NLGKCIMXCCWZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3N3O2/c1-11(6-12(11,14)15)9(19)17-18-10(20)16-8-4-2-7(13)3-5-8/h2-5H,6H2,1H3,(H,17,19)(H2,16,18,20).
What are the key properties of 1-(4-chlorophenyl)-3-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]urea?
1-(4-chlorophenyl)-3-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]urea has a molecular weight of 336.61 g/mol, XLogP of 3.08, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(2,2-dichloro-1-methylcyclopropanecarbonyl)amino]urea is sourced from PubChem (CID 4615513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).