1-phenyl-3-(3-propoxyphenyl)thiourea

C16H18N2OS — CID 17096649

IUPAC1-phenyl-3-(3-propoxyphenyl)thiourea
SMILESCCCOc1cccc(NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C16H18N2OS/c1-2-11-19-15-10-6-9-14(12-15)18-16(20)17-13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3,(H2,17,18,20)
InChIKeyWJYKDQZLPSEYRH-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.28
Rot. Bonds5

About 1-phenyl-3-(3-propoxyphenyl)thiourea

1-phenyl-3-(3-propoxyphenyl)thiourea (PubChem CID 17096649) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-phenyl-3-(3-propoxyphenyl)thiourea.

Molecular Properties

Compound Name1-phenyl-3-(3-propoxyphenyl)thiourea
PubChem CID17096649
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name1-phenyl-3-(3-propoxyphenyl)thiourea
SMILESCCCOc1cccc(NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C16H18N2OS/c1-2-11-19-15-10-6-9-14(12-15)18-16(20)17-13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3,(H2,17,18,20)
InChIKeyWJYKDQZLPSEYRH-UHFFFAOYSA-N
XLogP4.28
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.28
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-(3-hexoxyphenyl)-3-phenylthiourea
CID 17094723
1-(3-ethoxyphenyl)-3-phenylthiourea
CID 3249532
4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097060
N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
CID 54781287
N-phenyl-3-propoxyaniline
CID 71334741
2-methoxy-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097026
4-(phenylcarbamoylamino)-N-(3-propoxyphenyl)benzamide
CID 38825151
N-[3-(2-phenoxyethoxy)phenyl]-4-propoxybenzamide
CID 17123567
ethyl N-(3-propoxyphenyl)carbamate
CID 60643143
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide
CID 17094873
N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17109659

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(3-propoxyphenyl)thiourea?
The IUPAC name of 1-phenyl-3-(3-propoxyphenyl)thiourea (CID 17096649) is 1-phenyl-3-(3-propoxyphenyl)thiourea.
What is the SMILES notation for 1-phenyl-3-(3-propoxyphenyl)thiourea?
The canonical SMILES for 1-phenyl-3-(3-propoxyphenyl)thiourea is CCCOc1cccc(NC(=S)Nc2ccccc2)c1.
What is the InChIKey of 1-phenyl-3-(3-propoxyphenyl)thiourea?
The InChIKey is WJYKDQZLPSEYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-2-11-19-15-10-6-9-14(12-15)18-16(20)17-13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3,(H2,17,18,20).
What are the key properties of 1-phenyl-3-(3-propoxyphenyl)thiourea?
1-phenyl-3-(3-propoxyphenyl)thiourea has a molecular weight of 286.40 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(3-propoxyphenyl)thiourea is sourced from PubChem (CID 17096649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).