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

C15H17N3S — CID 139229591

IUPAC1-amino-3-benzyl-1-(4-methylphenyl)thiourea
SMILESCc1ccc(N(N)C(=S)NCc2ccccc2)cc1
InChIInChI=1S/C15H17N3S/c1-12-7-9-14(10-8-12)18(16)15(19)17-11-13-5-3-2-4-6-13/h2-10H,11,16H2,1H3,(H,17,19)
InChIKeyYBZRLMMEJMGGIO-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.75
Rot. Bonds3

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

1-amino-3-benzyl-1-(4-methylphenyl)thiourea (PubChem CID 139229591) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-amino-3-benzyl-1-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-amino-3-benzyl-1-(4-methylphenyl)thiourea
PubChem CID139229591
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name1-amino-3-benzyl-1-(4-methylphenyl)thiourea
SMILESCc1ccc(N(N)C(=S)NCc2ccccc2)cc1
InChIInChI=1S/C15H17N3S/c1-12-7-9-14(10-8-12)18(16)15(19)17-11-13-5-3-2-4-6-13/h2-10H,11,16H2,1H3,(H,17,19)
InChIKeyYBZRLMMEJMGGIO-UHFFFAOYSA-N
XLogP2.75
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.75
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'}

Analyze 1-amino-3-benzyl-1-(4-methylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
N-[(4-methylphenyl)methyl]-2-phenylethanethioamide
CID 102012463
3-benzyl-1,1-diethylthiourea
CID 10922120
3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(4-methylphenyl)thiourea
CID 1169929
1,3-dibenzyl-1-methylthiourea
CID 3811555
N-benzylethanethioamide
CID 3598879
(4-methylphenyl)methylthiourea;hydrochloride
CID 22226303
N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide
CID 2467344
1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110953592
3-benzyl-1-[(Z)-(2,5-dimethylphenyl)methylideneamino]-1-methylthiourea
CID 9174529
N-benzylacetamide;toluene
CID 175498463
3-benzyl-1,1-bis(prop-2-enyl)thiourea
CID 19653097

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-benzyl-1-(4-methylphenyl)thiourea?
The IUPAC name of 1-amino-3-benzyl-1-(4-methylphenyl)thiourea (CID 139229591) is 1-amino-3-benzyl-1-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-amino-3-benzyl-1-(4-methylphenyl)thiourea?
The canonical SMILES for 1-amino-3-benzyl-1-(4-methylphenyl)thiourea is Cc1ccc(N(N)C(=S)NCc2ccccc2)cc1.
What is the InChIKey of 1-amino-3-benzyl-1-(4-methylphenyl)thiourea?
The InChIKey is YBZRLMMEJMGGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-12-7-9-14(10-8-12)18(16)15(19)17-11-13-5-3-2-4-6-13/h2-10H,11,16H2,1H3,(H,17,19).
What are the key properties of 1-amino-3-benzyl-1-(4-methylphenyl)thiourea?
1-amino-3-benzyl-1-(4-methylphenyl)thiourea has a molecular weight of 271.39 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-benzyl-1-(4-methylphenyl)thiourea is sourced from PubChem (CID 139229591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).