1-anilino-3-[(4-methoxyphenyl)methyl]thiourea

C15H17N3OS — CID 4850556

IUPAC1-anilino-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NNc2ccccc2)cc1
InChIInChI=1S/C15H17N3OS/c1-19-14-9-7-12(8-10-14)11-16-15(20)18-17-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H2,16,18,20)
InChIKeyUVSSWWWUQGNVQR-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.69
Rot. Bonds5

About 1-anilino-3-[(4-methoxyphenyl)methyl]thiourea

1-anilino-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 4850556) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 1-anilino-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-anilino-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID4850556
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name1-anilino-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NNc2ccccc2)cc1
InChIInChI=1S/C15H17N3OS/c1-19-14-9-7-12(8-10-14)11-16-15(20)18-17-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H2,16,18,20)
InChIKeyUVSSWWWUQGNVQR-UHFFFAOYSA-N
XLogP2.69
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065
1-(4-methoxyphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077091
1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299
1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea
CID 8618623
1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 9478975
1-[(4-methoxyphenyl)methyl]-3-[[(2R)-2-phenylsulfanylpropanoyl]amino]thiourea
CID 9478897
1-[[2-(2-methoxyphenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8654807
1-phenyl-3-[(4-phenylmethoxyphenyl)methyl]thiourea
CID 168880124
N-(benzylcarbamothioyl)-4-methoxybenzamide
CID 920618
1-(2-tert-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 8627741

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-anilino-3-[(4-methoxyphenyl)methyl]thiourea (CID 4850556) is 1-anilino-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-anilino-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-anilino-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NNc2ccccc2)cc1.
What is the InChIKey of 1-anilino-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is UVSSWWWUQGNVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-19-14-9-7-12(8-10-14)11-16-15(20)18-17-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H2,16,18,20).
What are the key properties of 1-anilino-3-[(4-methoxyphenyl)methyl]thiourea?
1-anilino-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 287.39 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 4850556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).