1-amino-3-(4-chloro-3-methylphenyl)-1-methylurea

C9H12ClN3O — CID 178164527

IUPAC1-amino-3-(4-chloro-3-methylphenyl)-1-methylurea
SMILESCc1cc(NC(=O)N(C)N)ccc1Cl
InChIInChI=1S/C9H12ClN3O/c1-6-5-7(3-4-8(6)10)12-9(14)13(2)11/h3-5H,11H2,1-2H3,(H,12,14)
InChIKeyOQVXGDJGSRBSBY-UHFFFAOYSA-N
MW213.67 g/mol
LogP1.99
Rot. Bonds1

About 1-amino-3-(4-chloro-3-methylphenyl)-1-methylurea

1-amino-3-(4-chloro-3-methylphenyl)-1-methylurea (PubChem CID 178164527) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 1-amino-3-(4-chloro-3-methylphenyl)-1-methylurea.

Molecular Properties

Compound Name1-amino-3-(4-chloro-3-methylphenyl)-1-methylurea
PubChem CID178164527
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name1-amino-3-(4-chloro-3-methylphenyl)-1-methylurea
SMILESCc1cc(NC(=O)N(C)N)ccc1Cl
InChIInChI=1S/C9H12ClN3O/c1-6-5-7(3-4-8(6)10)12-9(14)13(2)11/h3-5H,11H2,1-2H3,(H,12,14)
InChIKeyOQVXGDJGSRBSBY-UHFFFAOYSA-N
XLogP1.99
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(4-chloro-3-methylphenyl)carbamate
CID 67274830
(4-chloro-3-methylphenyl)thiourea
CID 88635123
3-(3,4-dichlorophenyl)-1,1-dimethylurea;1,1-dimethylurea
CID 175137173
3-(3-amino-4-chlorophenyl)-1,1-dimethylurea
CID 79154275
ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate
CID 121223568
3-(3,4-dichlorophenyl)-1-methyl-1-(methylamino)urea
CID 12537925
3-bromo-N-(4-chloro-3-methylphenyl)propanamide
CID 82110631
1-(4-amino-2-chlorophenyl)-3-(4-chloro-3-methylphenyl)urea
CID 153024468
(2S)-4-amino-N-(4-chloro-3-methylphenyl)-2-methylbutanamide
CID 170264446
1-tert-butylsulfonyl-3-(3,4-dichlorophenyl)-1-methylurea
CID 21414083
1-[(3,4-dichlorophenyl)carbamoyl]-1,3,3-trimethylurea
CID 12876090
3-(3,4-dichlorophenyl)-1-(3-hydroxypropyl)-1-methylurea
CID 114230641

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-chloro-3-methylphenyl)-1-methylurea?
The IUPAC name of 1-amino-3-(4-chloro-3-methylphenyl)-1-methylurea (CID 178164527) is 1-amino-3-(4-chloro-3-methylphenyl)-1-methylurea.
What is the SMILES notation for 1-amino-3-(4-chloro-3-methylphenyl)-1-methylurea?
The canonical SMILES for 1-amino-3-(4-chloro-3-methylphenyl)-1-methylurea is Cc1cc(NC(=O)N(C)N)ccc1Cl.
What is the InChIKey of 1-amino-3-(4-chloro-3-methylphenyl)-1-methylurea?
The InChIKey is OQVXGDJGSRBSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c1-6-5-7(3-4-8(6)10)12-9(14)13(2)11/h3-5H,11H2,1-2H3,(H,12,14).
What are the key properties of 1-amino-3-(4-chloro-3-methylphenyl)-1-methylurea?
1-amino-3-(4-chloro-3-methylphenyl)-1-methylurea has a molecular weight of 213.67 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-chloro-3-methylphenyl)-1-methylurea is sourced from PubChem (CID 178164527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).