1-benzyl-3-(2-methylanilino)thiourea

C15H17N3S — CID 8655750

IUPAC1-benzyl-3-(2-methylanilino)thiourea
SMILESCc1ccccc1NNC(=S)NCc1ccccc1
InChIInChI=1S/C15H17N3S/c1-12-7-5-6-10-14(12)17-18-15(19)16-11-13-8-3-2-4-9-13/h2-10,17H,11H2,1H3,(H2,16,18,19)
InChIKeyUEIIVCPGBYLSND-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.99
Rot. Bonds4

About 1-benzyl-3-(2-methylanilino)thiourea

1-benzyl-3-(2-methylanilino)thiourea (PubChem CID 8655750) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-benzyl-3-(2-methylanilino)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-methylanilino)thiourea
PubChem CID8655750
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name1-benzyl-3-(2-methylanilino)thiourea
SMILESCc1ccccc1NNC(=S)NCc1ccccc1
InChIInChI=1S/C15H17N3S/c1-12-7-5-6-10-14(12)17-18-15(19)16-11-13-8-3-2-4-9-13/h2-10,17H,11H2,1H3,(H2,16,18,19)
InChIKeyUEIIVCPGBYLSND-UHFFFAOYSA-N
XLogP2.99
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(2-chloroanilino)thiourea
CID 3585769
1-(2-methylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077085
1-benzyl-3-(2,3-dimethylphenyl)thiourea
CID 799294
1-[(4-chlorophenyl)methyl]-3-(2-methylphenyl)thiourea
CID 797624
1-benzyl-3-(2,4-dichloroanilino)thiourea
CID 8769434
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
1-benzyl-3-[(4-methylcyclopenta-1,4-dien-1-yl)amino]thiourea
CID 2347216
1-(2-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8618240
1-benzyl-3-(2-tert-butylphenyl)thiourea
CID 2333098
1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 19675014
1-benzyl-3-(2,5-dimethylpyrrol-1-yl)thiourea
CID 5303099
1-anilino-3-[(4-methoxyphenyl)methyl]thiourea
CID 4850556

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methylanilino)thiourea?
The IUPAC name of 1-benzyl-3-(2-methylanilino)thiourea (CID 8655750) is 1-benzyl-3-(2-methylanilino)thiourea.
What is the SMILES notation for 1-benzyl-3-(2-methylanilino)thiourea?
The canonical SMILES for 1-benzyl-3-(2-methylanilino)thiourea is Cc1ccccc1NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2-methylanilino)thiourea?
The InChIKey is UEIIVCPGBYLSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-12-7-5-6-10-14(12)17-18-15(19)16-11-13-8-3-2-4-9-13/h2-10,17H,11H2,1H3,(H2,16,18,19).
What are the key properties of 1-benzyl-3-(2-methylanilino)thiourea?
1-benzyl-3-(2-methylanilino)thiourea has a molecular weight of 271.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methylanilino)thiourea is sourced from PubChem (CID 8655750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).