1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea

C18H27N3OS — CID 8658879

IUPAC1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea
SMILESCCc1ccc(NC(=S)NCCCN2CCCCCC2=O)cc1
InChIInChI=1S/C18H27N3OS/c1-2-15-8-10-16(11-9-15)20-18(23)19-12-6-14-21-13-5-3-4-7-17(21)22/h8-11H,2-7,12-14H2,1H3,(H2,19,20,23)
InChIKeyVDHNJLPFRGKDGS-UHFFFAOYSA-N
MW333.50 g/mol
LogP3.33
Rot. Bonds6

About 1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea

1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea (PubChem CID 8658879) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea
PubChem CID8658879
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea
SMILESCCc1ccc(NC(=S)NCCCN2CCCCCC2=O)cc1
InChIInChI=1S/C18H27N3OS/c1-2-15-8-10-16(11-9-15)20-18(23)19-12-6-14-21-13-5-3-4-7-17(21)22/h8-11H,2-7,12-14H2,1H3,(H2,19,20,23)
InChIKeyVDHNJLPFRGKDGS-UHFFFAOYSA-N
XLogP3.33
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-diethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 4998012
1-(2-fluorophenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea
CID 8727937
1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2373826
1-(4-chlorophenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757829
1-(4-methoxyphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757854
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758057
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840
1-(4-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 2215682
1-[(3,4-dichlorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 74227780
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2211279
1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 3249557

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea (CID 8658879) is 1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea is CCc1ccc(NC(=S)NCCCN2CCCCCC2=O)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea?
The InChIKey is VDHNJLPFRGKDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-2-15-8-10-16(11-9-15)20-18(23)19-12-6-14-21-13-5-3-4-7-17(21)22/h8-11H,2-7,12-14H2,1H3,(H2,19,20,23).
What are the key properties of 1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea?
1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea has a molecular weight of 333.50 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[3-(2-oxoazepan-1-yl)propyl]thiourea is sourced from PubChem (CID 8658879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).