1-[(4-methoxyphenyl)methyl]-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiourea

C17H19N3O3S2 — CID 9478932

IUPAC1-[(4-methoxyphenyl)methyl]-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C17H19N3O3S2/c1-23-13-6-4-12(5-7-13)11-18-17(24)20-19-16(22)9-8-14(21)15-3-2-10-25-15/h2-7,10H,8-9,11H2,1H3,(H,19,22)(H2,18,20,24)
InChIKeyXHTNTBDZIOUAOP-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.42
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiourea

1-[(4-methoxyphenyl)methyl]-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiourea (PubChem CID 9478932) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiourea
PubChem CID9478932
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)CCC(=O)c2cccs2)cc1
InChIInChI=1S/C17H19N3O3S2/c1-23-13-6-4-12(5-7-13)11-18-17(24)20-19-16(22)9-8-14(21)15-3-2-10-25-15/h2-7,10H,8-9,11H2,1H3,(H,19,22)(H2,18,20,24)
InChIKeyXHTNTBDZIOUAOP-UHFFFAOYSA-N
XLogP2.42
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[2-(4-methoxyphenyl)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 108807760
N-[2-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 8942076
1-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-phenylthiourea
CID 22830769
1-[[2-(2-methoxyphenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8654807
1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea
CID 8725605
N-[3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 24515681
4-[[(4-oxo-4-thiophen-2-ylbutanoyl)amino]methyl]benzamide
CID 108743971
[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470123
1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea
CID 9086023
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9478901
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299
N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796357

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiourea (CID 9478932) is 1-[(4-methoxyphenyl)methyl]-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiourea is COc1ccc(CNC(=S)NNC(=O)CCC(=O)c2cccs2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiourea?
The InChIKey is XHTNTBDZIOUAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S2/c1-23-13-6-4-12(5-7-13)11-18-17(24)20-19-16(22)9-8-14(21)15-3-2-10-25-15/h2-7,10H,8-9,11H2,1H3,(H,19,22)(H2,18,20,24).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiourea has a molecular weight of 377.49 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiourea is sourced from PubChem (CID 9478932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).