1-(1-phenylethyl)-3-(4-propan-2-yloxyphenyl)thiourea

C18H22N2OS — CID 133197037

IUPAC1-(1-phenylethyl)-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCC(C)Oc1ccc(NC(=S)NC(C)c2ccccc2)cc1
InChIInChI=1S/C18H22N2OS/c1-13(2)21-17-11-9-16(10-12-17)20-18(22)19-14(3)15-7-5-4-6-8-15/h4-14H,1-3H3,(H2,19,20,22)
InChIKeyZRXWWHGERNVEDB-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.52
Rot. Bonds5

About 1-(1-phenylethyl)-3-(4-propan-2-yloxyphenyl)thiourea

1-(1-phenylethyl)-3-(4-propan-2-yloxyphenyl)thiourea (PubChem CID 133197037) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-(1-phenylethyl)-3-(4-propan-2-yloxyphenyl)thiourea.

Molecular Properties

Compound Name1-(1-phenylethyl)-3-(4-propan-2-yloxyphenyl)thiourea
PubChem CID133197037
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-(1-phenylethyl)-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCC(C)Oc1ccc(NC(=S)NC(C)c2ccccc2)cc1
InChIInChI=1S/C18H22N2OS/c1-13(2)21-17-11-9-16(10-12-17)20-18(22)19-14(3)15-7-5-4-6-8-15/h4-14H,1-3H3,(H2,19,20,22)
InChIKeyZRXWWHGERNVEDB-UHFFFAOYSA-N
XLogP4.52
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.52
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-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
1-methyl-3-(4-propan-2-yloxyphenyl)thiourea
CID 59748887
1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
1-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8619758
1-[1-(3-methoxyphenyl)ethyl]-3-phenylthiourea
CID 19675715
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959
1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea
CID 9231601
1-[(1R)-1-phenylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100649697
2-hydroxy-2-phenyl-N-(4-propan-2-yloxyphenyl)acetamide
CID 110896061
1-[(1S)-1-(3-chlorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8629092
N-(4-ethoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]-2-sulfanylideneacetamide
CID 7375064
1-(1-phenylethyl)-3-propan-2-ylthiourea
CID 19649780

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)-3-(4-propan-2-yloxyphenyl)thiourea?
The IUPAC name of 1-(1-phenylethyl)-3-(4-propan-2-yloxyphenyl)thiourea (CID 133197037) is 1-(1-phenylethyl)-3-(4-propan-2-yloxyphenyl)thiourea.
What is the SMILES notation for 1-(1-phenylethyl)-3-(4-propan-2-yloxyphenyl)thiourea?
The canonical SMILES for 1-(1-phenylethyl)-3-(4-propan-2-yloxyphenyl)thiourea is CC(C)Oc1ccc(NC(=S)NC(C)c2ccccc2)cc1.
What is the InChIKey of 1-(1-phenylethyl)-3-(4-propan-2-yloxyphenyl)thiourea?
The InChIKey is ZRXWWHGERNVEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-13(2)21-17-11-9-16(10-12-17)20-18(22)19-14(3)15-7-5-4-6-8-15/h4-14H,1-3H3,(H2,19,20,22).
What are the key properties of 1-(1-phenylethyl)-3-(4-propan-2-yloxyphenyl)thiourea?
1-(1-phenylethyl)-3-(4-propan-2-yloxyphenyl)thiourea has a molecular weight of 314.45 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)-3-(4-propan-2-yloxyphenyl)thiourea is sourced from PubChem (CID 133197037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).