1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea

C15H16ClN3S — CID 134112958

IUPAC1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)N(N)Cc1ccccc1
InChIInChI=1S/C15H16ClN3S/c1-11-9-13(16)7-8-14(11)18-15(20)19(17)10-12-5-3-2-4-6-12/h2-9H,10,17H2,1H3,(H,18,20)
InChIKeyAKRLBLLYDFXIPZ-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.72
Rot. Bonds3

About 1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea

1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea (PubChem CID 134112958) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea
PubChem CID134112958
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)N(N)Cc1ccccc1
InChIInChI=1S/C15H16ClN3S/c1-11-9-13(16)7-8-14(11)18-15(20)19(17)10-12-5-3-2-4-6-12/h2-9H,10,17H2,1H3,(H,18,20)
InChIKeyAKRLBLLYDFXIPZ-UHFFFAOYSA-N
XLogP3.72
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-amino-1-benzyl-3-(4-bromo-2-methylphenyl)thiourea
CID 134112957
1-benzyl-1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 3320668
1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea
CID 127514505
2-[benzyl(methyl)amino]-N-(4-chloro-2-methylphenyl)acetamide
CID 27133915
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17369601
1,1-dibenzyl-3-(2-methylphenyl)thiourea
CID 8619937
1-butyl-3-(4-chloro-2-methylphenyl)-1-methylthiourea
CID 54185500
1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea
CID 3482975
1-(4-chloro-2-methylphenyl)-3-(3-phenylpropyl)urea
CID 108990499
3-[4-[[4-(diphenylcarbamothioylamino)-3-methylphenyl]methyl]-2-methylphenyl]-1,1-diphenylthiourea
CID 19693310
1-(4-chloro-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894172
4-[benzyl(methyl)amino]-N-(4-chloro-2-methylphenyl)pyridine-2-carboxamide
CID 109211074

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea?
The IUPAC name of 1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea (CID 134112958) is 1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea?
The canonical SMILES for 1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea is Cc1cc(Cl)ccc1NC(=S)N(N)Cc1ccccc1.
What is the InChIKey of 1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea?
The InChIKey is AKRLBLLYDFXIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-11-9-13(16)7-8-14(11)18-15(20)19(17)10-12-5-3-2-4-6-12/h2-9H,10,17H2,1H3,(H,18,20).
What are the key properties of 1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea?
1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea has a molecular weight of 305.83 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea is sourced from PubChem (CID 134112958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).