1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetyl]amino]thiourea

C15H17N5O3S2 — CID 8565122

IUPAC1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetyl]amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)Cc2cc(=O)[nH]c(=S)[nH]2)cc1
InChIInChI=1S/C15H17N5O3S2/c1-23-11-4-2-9(3-5-11)8-16-14(24)20-19-13(22)7-10-6-12(21)18-15(25)17-10/h2-6H,7-8H2,1H3,(H,19,22)(H2,16,20,24)(H2,17,18,21,25)
InChIKeyQUBXFBLCSUWHPX-UHFFFAOYSA-N
MW379.47 g/mol
LogP0.68
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetyl]amino]thiourea

1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetyl]amino]thiourea (PubChem CID 8565122) has the molecular formula C15H17N5O3S2 and a molecular weight of 379.47 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetyl]amino]thiourea
PubChem CID8565122
Molecular FormulaC15H17N5O3S2
Molecular Weight379.47 g/mol
Exact Mass379.08
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetyl]amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)Cc2cc(=O)[nH]c(=S)[nH]2)cc1
InChIInChI=1S/C15H17N5O3S2/c1-23-11-4-2-9(3-5-11)8-16-14(24)20-19-13(22)7-10-6-12(21)18-15(25)17-10/h2-6H,7-8H2,1H3,(H,19,22)(H2,16,20,24)(H2,17,18,21,25)
InChIKeyQUBXFBLCSUWHPX-UHFFFAOYSA-N
XLogP0.68
TPSA111.04 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 50.68
H-Bond Donors ≤ 55
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'}

Analyze 1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetyl]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

6-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 121204988
1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea
CID 9086023
1-[[2-(2-methoxyphenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8654807
1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea
CID 8677198
1-[(4-fluorophenyl)methyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 8942575
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9478901
1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9478881
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299
1-[[4-(methoxymethyl)benzoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8637730
2-(4-methoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]acetamide
CID 46762020
1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9478965
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40666280

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetyl]amino]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetyl]amino]thiourea (CID 8565122) is 1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetyl]amino]thiourea is COc1ccc(CNC(=S)NNC(=O)Cc2cc(=O)[nH]c(=S)[nH]2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetyl]amino]thiourea?
The InChIKey is QUBXFBLCSUWHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S2/c1-23-11-4-2-9(3-5-11)8-16-14(24)20-19-13(22)7-10-6-12(21)18-15(25)17-10/h2-6H,7-8H2,1H3,(H,19,22)(H2,16,20,24)(H2,17,18,21,25).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetyl]amino]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetyl]amino]thiourea has a molecular weight of 379.47 g/mol, XLogP of 0.68, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetyl]amino]thiourea is sourced from PubChem (CID 8565122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).