1-benzyl-3-[4-(2-methoxyanilino)phenyl]thiourea

C21H21N3OS — CID 2487896

IUPAC1-benzyl-3-[4-(2-methoxyanilino)phenyl]thiourea
SMILESCOc1ccccc1Nc1ccc(NC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C21H21N3OS/c1-25-20-10-6-5-9-19(20)23-17-11-13-18(14-12-17)24-21(26)22-15-16-7-3-2-4-8-16/h2-14,23H,15H2,1H3,(H2,22,24,26)
InChIKeyNHDZUCLCXXXQCG-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.93
Rot. Bonds6

About 1-benzyl-3-[4-(2-methoxyanilino)phenyl]thiourea

1-benzyl-3-[4-(2-methoxyanilino)phenyl]thiourea (PubChem CID 2487896) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 1-benzyl-3-[4-(2-methoxyanilino)phenyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[4-(2-methoxyanilino)phenyl]thiourea
PubChem CID2487896
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name1-benzyl-3-[4-(2-methoxyanilino)phenyl]thiourea
SMILESCOc1ccccc1Nc1ccc(NC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C21H21N3OS/c1-25-20-10-6-5-9-19(20)23-17-11-13-18(14-12-17)24-21(26)22-15-16-7-3-2-4-8-16/h2-14,23H,15H2,1H3,(H2,22,24,26)
InChIKeyNHDZUCLCXXXQCG-UHFFFAOYSA-N
XLogP4.93
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea
CID 154799805
2-methoxy-N-phenylaniline
CID 10910514
1-(4-methoxyphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077091
1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea
CID 2477157
1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 3836543
1-ethyl-3-(2-methoxyphenyl)thiourea
CID 686501
N-[4-(2-methoxyanilino)phenyl]pentanamide
CID 112987324
1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591068
1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 9284089
1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 8669526
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
1-(4-ethylphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077073

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(2-methoxyanilino)phenyl]thiourea?
The IUPAC name of 1-benzyl-3-[4-(2-methoxyanilino)phenyl]thiourea (CID 2487896) is 1-benzyl-3-[4-(2-methoxyanilino)phenyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[4-(2-methoxyanilino)phenyl]thiourea?
The canonical SMILES for 1-benzyl-3-[4-(2-methoxyanilino)phenyl]thiourea is COc1ccccc1Nc1ccc(NC(=S)NCc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-[4-(2-methoxyanilino)phenyl]thiourea?
The InChIKey is NHDZUCLCXXXQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-25-20-10-6-5-9-19(20)23-17-11-13-18(14-12-17)24-21(26)22-15-16-7-3-2-4-8-16/h2-14,23H,15H2,1H3,(H2,22,24,26).
What are the key properties of 1-benzyl-3-[4-(2-methoxyanilino)phenyl]thiourea?
1-benzyl-3-[4-(2-methoxyanilino)phenyl]thiourea has a molecular weight of 363.49 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(2-methoxyanilino)phenyl]thiourea is sourced from PubChem (CID 2487896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).