1-[methyl(prop-2-enyl)amino]-3-phenylthiourea

C11H15N3S — CID 3143319

IUPAC1-[methyl(prop-2-enyl)amino]-3-phenylthiourea
SMILESC=CCN(C)NC(=S)Nc1ccccc1
InChIInChI=1S/C11H15N3S/c1-3-9-14(2)13-11(15)12-10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H2,12,13,15)
InChIKeyLOMNXHBRHIBSBY-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.01
Rot. Bonds4

About 1-[methyl(prop-2-enyl)amino]-3-phenylthiourea

1-[methyl(prop-2-enyl)amino]-3-phenylthiourea (PubChem CID 3143319) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 1-[methyl(prop-2-enyl)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[methyl(prop-2-enyl)amino]-3-phenylthiourea
PubChem CID3143319
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name1-[methyl(prop-2-enyl)amino]-3-phenylthiourea
SMILESC=CCN(C)NC(=S)Nc1ccccc1
InChIInChI=1S/C11H15N3S/c1-3-9-14(2)13-11(15)12-10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H2,12,13,15)
InChIKeyLOMNXHBRHIBSBY-UHFFFAOYSA-N
XLogP2.01
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[methyl(prop-2-enyl)amino]-3-phenylthiourea?
The IUPAC name of 1-[methyl(prop-2-enyl)amino]-3-phenylthiourea (CID 3143319) is 1-[methyl(prop-2-enyl)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[methyl(prop-2-enyl)amino]-3-phenylthiourea?
The canonical SMILES for 1-[methyl(prop-2-enyl)amino]-3-phenylthiourea is C=CCN(C)NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[methyl(prop-2-enyl)amino]-3-phenylthiourea?
The InChIKey is LOMNXHBRHIBSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-3-9-14(2)13-11(15)12-10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H2,12,13,15).
What are the key properties of 1-[methyl(prop-2-enyl)amino]-3-phenylthiourea?
1-[methyl(prop-2-enyl)amino]-3-phenylthiourea has a molecular weight of 221.33 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(prop-2-enyl)amino]-3-phenylthiourea is sourced from PubChem (CID 3143319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).