1-[(4-methoxyphenyl)methyl]-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]thiourea

C17H19N3O2S2 — CID 9427960

IUPAC1-[(4-methoxyphenyl)methyl]-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)/C=C/c2ccc(C)s2)cc1
InChIInChI=1S/C17H19N3O2S2/c1-12-3-8-15(24-12)9-10-16(21)19-20-17(23)18-11-13-4-6-14(22-2)7-5-13/h3-10H,11H2,1-2H3,(H,19,21)(H2,18,20,23)/b10-9+
InChIKeyUTKOOMGKJJRZAY-MDZDMXLPSA-N
MW361.49 g/mol
LogP2.77
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]thiourea

1-[(4-methoxyphenyl)methyl]-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]thiourea (PubChem CID 9427960) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]thiourea
PubChem CID9427960
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)/C=C/c2ccc(C)s2)cc1
InChIInChI=1S/C17H19N3O2S2/c1-12-3-8-15(24-12)9-10-16(21)19-20-17(23)18-11-13-4-6-14(22-2)7-5-13/h3-10H,11H2,1-2H3,(H,19,21)(H2,18,20,23)/b10-9+
InChIKeyUTKOOMGKJJRZAY-MDZDMXLPSA-N
XLogP2.77
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(4-methoxyphenyl)methyl]-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]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-[[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9325769
1-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9086021
N-[(4-methoxyphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 7959658
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299
1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea
CID 8942724
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
1-[[4-(methoxymethyl)benzoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8637730
(E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9022616
(E)-3-(5-methylthiophen-2-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]prop-2-enamide
CID 8589449
methyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate
CID 47109403
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 4103426
1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9478965

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]thiourea (CID 9427960) is 1-[(4-methoxyphenyl)methyl]-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]thiourea is COc1ccc(CNC(=S)NNC(=O)/C=C/c2ccc(C)s2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]thiourea?
The InChIKey is UTKOOMGKJJRZAY-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-12-3-8-15(24-12)9-10-16(21)19-20-17(23)18-11-13-4-6-14(22-2)7-5-13/h3-10H,11H2,1-2H3,(H,19,21)(H2,18,20,23)/b10-9+.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]thiourea has a molecular weight of 361.49 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]thiourea is sourced from PubChem (CID 9427960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).