1-amino-3-(2-methylphenyl)thiourea

C8H11N3S — CID 737133

IUPAC1-amino-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NN
InChIInChI=1S/C8H11N3S/c1-6-4-2-3-5-7(6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12)
InChIKeyQCMQZMITIOLXFZ-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.16
Rot. Bonds1

About 1-amino-3-(2-methylphenyl)thiourea

1-amino-3-(2-methylphenyl)thiourea (PubChem CID 737133) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 1-amino-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(2-methylphenyl)thiourea
PubChem CID737133
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name1-amino-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NN
InChIInChI=1S/C8H11N3S/c1-6-4-2-3-5-7(6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12)
InChIKeyQCMQZMITIOLXFZ-UHFFFAOYSA-N
XLogP1.16
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.16
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-amino-3-(2-methylphenyl)thiourea (CID 737133) is 1-amino-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-amino-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-amino-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NN.
What is the InChIKey of 1-amino-3-(2-methylphenyl)thiourea?
The InChIKey is QCMQZMITIOLXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-6-4-2-3-5-7(6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12).
What are the key properties of 1-amino-3-(2-methylphenyl)thiourea?
1-amino-3-(2-methylphenyl)thiourea has a molecular weight of 181.26 g/mol, XLogP of 1.16, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 737133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).