1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea

C15H16N2OS — CID 116508176

IUPAC1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea
SMILESCOc1ccc(N(C)C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C15H16N2OS/c1-17(13-8-10-14(18-2)11-9-13)15(19)16-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,16,19)
InChIKeyXYKVDESDQFMIIG-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.53
Rot. Bonds3

About 1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea

1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea (PubChem CID 116508176) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea
PubChem CID116508176
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea
SMILESCOc1ccc(N(C)C(=S)Nc2ccccc2)cc1
InChIInChI=1S/C15H16N2OS/c1-17(13-8-10-14(18-2)11-9-13)15(19)16-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,16,19)
InChIKeyXYKVDESDQFMIIG-UHFFFAOYSA-N
XLogP3.53
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-1-methyl-3-phenylthiourea
CID 115587806
1-(4-methoxyphenyl)-1-methyl-3-propan-2-ylthiourea
CID 116508181
1-[(1R)-1-(4-methoxyphenyl)-2-phenylethyl]-1-methyl-3-phenylthiourea
CID 7328313
1-methyl-1-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-3-phenylthiourea
CID 23446596
(E)-3-(4-methoxyanilino)-N-phenylbut-2-enethioamide
CID 5336042
1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
4-methoxy-N-(phenylcarbamothioyl)benzenecarbothioamide
CID 12778974
(4-methoxyphenyl)-methylcarbamic acid
CID 22047987
3-[(4-methoxybenzoyl)amino]-N-methyl-N-phenylbenzamide
CID 17227750
1-(dimethylamino)-1,3-diphenylthiourea
CID 174700414
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
3-acridin-3-yl-1-methyl-1-phenylthiourea
CID 3660243

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea?
The IUPAC name of 1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea (CID 116508176) is 1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea is COc1ccc(N(C)C(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea?
The InChIKey is XYKVDESDQFMIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-17(13-8-10-14(18-2)11-9-13)15(19)16-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,16,19).
What are the key properties of 1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea?
1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea has a molecular weight of 272.37 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-1-methyl-3-phenylthiourea is sourced from PubChem (CID 116508176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).