1-[(1R)-1-(3,4-dimethylphenyl)ethyl]-3-(3-methoxypropyl)thiourea

C15H24N2OS — CID 27474424

IUPAC1-[(1R)-1-(3,4-dimethylphenyl)ethyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N[C@H](C)c1ccc(C)c(C)c1
InChIInChI=1S/C15H24N2OS/c1-11-6-7-14(10-12(11)2)13(3)17-15(19)16-8-5-9-18-4/h6-7,10,13H,5,8-9H2,1-4H3,(H2,16,17,19)/t13-/m1/s1
InChIKeyWOKWWQCPKCFHPZ-CYBMUJFWSA-N
MW280.44 g/mol
LogP2.87
Rot. Bonds6

About 1-[(1R)-1-(3,4-dimethylphenyl)ethyl]-3-(3-methoxypropyl)thiourea

1-[(1R)-1-(3,4-dimethylphenyl)ethyl]-3-(3-methoxypropyl)thiourea (PubChem CID 27474424) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 1-[(1R)-1-(3,4-dimethylphenyl)ethyl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(3,4-dimethylphenyl)ethyl]-3-(3-methoxypropyl)thiourea
PubChem CID27474424
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name1-[(1R)-1-(3,4-dimethylphenyl)ethyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N[C@H](C)c1ccc(C)c(C)c1
InChIInChI=1S/C15H24N2OS/c1-11-6-7-14(10-12(11)2)13(3)17-15(19)16-8-5-9-18-4/h6-7,10,13H,5,8-9H2,1-4H3,(H2,16,17,19)/t13-/m1/s1
InChIKeyWOKWWQCPKCFHPZ-CYBMUJFWSA-N
XLogP2.87
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.87
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-[1-(2,5-Dimethylphenyl)ethyl]-3-(4-fluorobenzyl)thiourea
CID 17283315
1-Cyclohexyl-3-[1-(4-ethylphenyl)ethyl]thiourea
CID 19675085
1-(3-Ethoxypropyl)-3-(2-phenylethyl)thiourea
CID 2171134
1-[1-(3,4-Dimethylphenyl)ethyl]-3-(4-fluorobenzyl)thiourea
CID 17383728
1-Cyclohexyl-3-[1-(2,5-dimethylphenyl)ethyl]thiourea
CID 19675174
1-Cyclohexyl-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 19675254
1-Cyclohexyl-3-{1-[4-(propan-2-yl)phenyl]ethyl}thiourea
CID 19675502
1-Cyclohexyl-3-[1-(4-propylphenyl)ethyl]thiourea
CID 20168367
1-Cyclohexyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 19675004
(2,4-Dimethylbenzyl)(2-methoxy-1-methylethyl)amine
CID 2850780
1-[1-(2,4-Dimethylphenyl)ethyl]-3-(4-fluorobenzyl)thiourea
CID 17263474
1-{1-[4-(Butan-2-yl)phenyl]ethyl}-3-cyclohexylthiourea
CID 20168452

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3,4-dimethylphenyl)ethyl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[(1R)-1-(3,4-dimethylphenyl)ethyl]-3-(3-methoxypropyl)thiourea (CID 27474424) is 1-[(1R)-1-(3,4-dimethylphenyl)ethyl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[(1R)-1-(3,4-dimethylphenyl)ethyl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[(1R)-1-(3,4-dimethylphenyl)ethyl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)N[C@H](C)c1ccc(C)c(C)c1.
What is the InChIKey of 1-[(1R)-1-(3,4-dimethylphenyl)ethyl]-3-(3-methoxypropyl)thiourea?
The InChIKey is WOKWWQCPKCFHPZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-11-6-7-14(10-12(11)2)13(3)17-15(19)16-8-5-9-18-4/h6-7,10,13H,5,8-9H2,1-4H3,(H2,16,17,19)/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-(3,4-dimethylphenyl)ethyl]-3-(3-methoxypropyl)thiourea?
1-[(1R)-1-(3,4-dimethylphenyl)ethyl]-3-(3-methoxypropyl)thiourea has a molecular weight of 280.44 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3,4-dimethylphenyl)ethyl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 27474424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).