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

C22H22N2OS — CID 8618623

IUPAC1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H22N2OS/c1-25-20-14-12-17(13-15-20)16-23-22(26)24-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21H,16H2,1H3,(H2,23,24,26)
InChIKeyZQZJQVOZEUUBCL-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.45
Rot. Bonds6

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

1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 8618623) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID8618623
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC Name1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H22N2OS/c1-25-20-14-12-17(13-15-20)16-23-22(26)24-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21H,16H2,1H3,(H2,23,24,26)
InChIKeyZQZJQVOZEUUBCL-UHFFFAOYSA-N
XLogP4.45
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[(4-methoxyphenyl)-phenylmethyl]thiourea
CID 2900428
N'-benzhydryl-N-[(4-methoxyphenyl)methyl]oxamide
CID 44902136
1-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-(2-methylprop-2-enyl)thiourea
CID 9216061
1-[(4-methoxyphenyl)methyl]-3-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]thiourea
CID 9283736
1-benzyl-3-[bis(4-methoxyphenyl)methyl]urea
CID 38273727
1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065
1-[3-(dimethylamino)propyl]-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea
CID 9216300
1-anilino-3-[(4-methoxyphenyl)methyl]thiourea
CID 4850556
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
1-(2-tert-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 8627741
1-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)thiourea
CID 3838733
1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea
CID 8725605

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea (CID 8618623) is 1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is ZQZJQVOZEUUBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS/c1-25-20-14-12-17(13-15-20)16-23-22(26)24-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21H,16H2,1H3,(H2,23,24,26).
What are the key properties of 1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea?
1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 362.50 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 8618623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).