1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea

C22H21ClN2OS — CID 133215781

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea
SMILESCOc1ccc(NC(=S)NC(c2ccccc2)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C22H21ClN2OS/c1-15-8-10-17(11-9-15)21(16-6-4-3-5-7-16)25-22(27)24-18-12-13-20(26-2)19(23)14-18/h3-14,21H,1-2H3,(H2,24,25,27)
InChIKeyDWSYIQIHBZJIDN-UHFFFAOYSA-N
MW396.94 g/mol
LogP5.73
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea

1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea (PubChem CID 133215781) has the molecular formula C22H21ClN2OS and a molecular weight of 396.94 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea
PubChem CID133215781
Molecular FormulaC22H21ClN2OS
Molecular Weight396.94 g/mol
Exact Mass396.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea
SMILESCOc1ccc(NC(=S)NC(c2ccccc2)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C22H21ClN2OS/c1-15-8-10-17(11-9-15)21(16-6-4-3-5-7-16)25-22(27)24-18-12-13-20(26-2)19(23)14-18/h3-14,21H,1-2H3,(H2,24,25,27)
InChIKeyDWSYIQIHBZJIDN-UHFFFAOYSA-N
XLogP5.73
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.94
LogP ≤ 55.73
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-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 100660449
ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100661155
1-benzhydryl-3-(3,4-dichlorophenyl)thiourea
CID 4116279
1-(3-chloro-4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100708208
1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 19677523
1-[(R)-(4-methoxyphenyl)-phenylmethyl]-3-(3-methylphenyl)thiourea
CID 9216074
1-(3-chloro-4-methoxyphenyl)-3-[1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 133216608
1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216282
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)-phenylmethyl]thiourea
CID 133215789
1-[(S)-(4-methylphenyl)-phenylmethyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100661240
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 53489432

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea (CID 133215781) is 1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea is COc1ccc(NC(=S)NC(c2ccccc2)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea?
The InChIKey is DWSYIQIHBZJIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2OS/c1-15-8-10-17(11-9-15)21(16-6-4-3-5-7-16)25-22(27)24-18-12-13-20(26-2)19(23)14-18/h3-14,21H,1-2H3,(H2,24,25,27).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea?
1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea has a molecular weight of 396.94 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[(4-methylphenyl)-phenylmethyl]thiourea is sourced from PubChem (CID 133215781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).