1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea

C18H22N2OS — CID 19651816

IUPAC1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
SMILESCOc1ccc(NC(=S)NC(C)CCc2ccccc2)cc1
InChIInChI=1S/C18H22N2OS/c1-14(8-9-15-6-4-3-5-7-15)19-18(22)20-16-10-12-17(21-2)13-11-16/h3-7,10-14H,8-9H2,1-2H3,(H2,19,20,22)
InChIKeyLTGGNOPZTCPUTE-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.00
Rot. Bonds6

About 1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea

1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea (PubChem CID 19651816) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
PubChem CID19651816
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
SMILESCOc1ccc(NC(=S)NC(C)CCc2ccccc2)cc1
InChIInChI=1S/C18H22N2OS/c1-14(8-9-15-6-4-3-5-7-15)19-18(22)20-16-10-12-17(21-2)13-11-16/h3-7,10-14H,8-9H2,1-2H3,(H2,19,20,22)
InChIKeyLTGGNOPZTCPUTE-UHFFFAOYSA-N
XLogP4.00
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651838
1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100661906
1-[4-(4-methoxyphenyl)butan-2-yl]-3-phenylurea
CID 168974100
1-[(2S)-4-phenylbutan-2-yl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100662034
1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651830
methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662478
4-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 854833
1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
CID 159797828
1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea
CID 47511471
methyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100568233
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 92534616
1-[(2R)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342646

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea (CID 19651816) is 1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea is COc1ccc(NC(=S)NC(C)CCc2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea?
The InChIKey is LTGGNOPZTCPUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-14(8-9-15-6-4-3-5-7-15)19-18(22)20-16-10-12-17(21-2)13-11-16/h3-7,10-14H,8-9H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea?
1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea has a molecular weight of 314.45 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea is sourced from PubChem (CID 19651816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).