1-amino-3-[2-(4-methylphenyl)ethyl]thiourea

C10H15N3S — CID 2759979

IUPAC1-amino-3-[2-(4-methylphenyl)ethyl]thiourea
SMILESCc1ccc(CCNC(=S)NN)cc1
InChIInChI=1S/C10H15N3S/c1-8-2-4-9(5-3-8)6-7-12-10(14)13-11/h2-5H,6-7,11H2,1H3,(H2,12,13,14)
InChIKeyKWOCYSPVVMXDPN-UHFFFAOYSA-N
MW209.32 g/mol
LogP0.88
Rot. Bonds3

About 1-amino-3-[2-(4-methylphenyl)ethyl]thiourea

1-amino-3-[2-(4-methylphenyl)ethyl]thiourea (PubChem CID 2759979) has the molecular formula C10H15N3S and a molecular weight of 209.32 g/mol. Its IUPAC name is 1-amino-3-[2-(4-methylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[2-(4-methylphenyl)ethyl]thiourea
PubChem CID2759979
Molecular FormulaC10H15N3S
Molecular Weight209.32 g/mol
Exact Mass209.10
IUPAC Name1-amino-3-[2-(4-methylphenyl)ethyl]thiourea
SMILESCc1ccc(CCNC(=S)NN)cc1
InChIInChI=1S/C10H15N3S/c1-8-2-4-9(5-3-8)6-7-12-10(14)13-11/h2-5H,6-7,11H2,1H3,(H2,12,13,14)
InChIKeyKWOCYSPVVMXDPN-UHFFFAOYSA-N
XLogP0.88
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.32
LogP ≤ 50.88
H-Bond Donors ≤ 53
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-[2-(4-methylphenyl)ethyl]thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(4-methylphenyl)ethyl]thiourea?
The IUPAC name of 1-amino-3-[2-(4-methylphenyl)ethyl]thiourea (CID 2759979) is 1-amino-3-[2-(4-methylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-amino-3-[2-(4-methylphenyl)ethyl]thiourea?
The canonical SMILES for 1-amino-3-[2-(4-methylphenyl)ethyl]thiourea is Cc1ccc(CCNC(=S)NN)cc1.
What is the InChIKey of 1-amino-3-[2-(4-methylphenyl)ethyl]thiourea?
The InChIKey is KWOCYSPVVMXDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3S/c1-8-2-4-9(5-3-8)6-7-12-10(14)13-11/h2-5H,6-7,11H2,1H3,(H2,12,13,14).
What are the key properties of 1-amino-3-[2-(4-methylphenyl)ethyl]thiourea?
1-amino-3-[2-(4-methylphenyl)ethyl]thiourea has a molecular weight of 209.32 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(4-methylphenyl)ethyl]thiourea is sourced from PubChem (CID 2759979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).