1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea

C18H28N2O2S — CID 100608002

IUPAC1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea
SMILESCC(C)OCCCNC(=S)Nc1ccc(OC2CCCC2)cc1
InChIInChI=1S/C18H28N2O2S/c1-14(2)21-13-5-12-19-18(23)20-15-8-10-17(11-9-15)22-16-6-3-4-7-16/h8-11,14,16H,3-7,12-13H2,1-2H3,(H2,19,20,23)
InChIKeyLVRXMAFEQPFWTM-UHFFFAOYSA-N
MW336.50 g/mol
LogP4.11
Rot. Bonds8

About 1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea

1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea (PubChem CID 100608002) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea.

Molecular Properties

Compound Name1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea
PubChem CID100608002
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea
SMILESCC(C)OCCCNC(=S)Nc1ccc(OC2CCCC2)cc1
InChIInChI=1S/C18H28N2O2S/c1-14(2)21-13-5-12-19-18(23)20-15-8-10-17(11-9-15)22-16-6-3-4-7-16/h8-11,14,16H,3-7,12-13H2,1-2H3,(H2,19,20,23)
InChIKeyLVRXMAFEQPFWTM-UHFFFAOYSA-N
XLogP4.11
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-cyclopentyloxyphenyl)-3-[2-(dimethylamino)ethyl]thiourea
CID 94003652
1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea
CID 2108445
1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100636414
1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100737565
1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17312695
1-(4-cyclopentyloxyphenyl)-3-(4-methylphenyl)thiourea
CID 100639528
1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 133215676
1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133179125
1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643883
1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 100730197
1-(4-cyclopentyloxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 100763171
1-(4-cyclopentyloxyphenyl)-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670837

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea?
The IUPAC name of 1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea (CID 100608002) is 1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea.
What is the SMILES notation for 1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea?
The canonical SMILES for 1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea is CC(C)OCCCNC(=S)Nc1ccc(OC2CCCC2)cc1.
What is the InChIKey of 1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea?
The InChIKey is LVRXMAFEQPFWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-14(2)21-13-5-12-19-18(23)20-15-8-10-17(11-9-15)22-16-6-3-4-7-16/h8-11,14,16H,3-7,12-13H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea?
1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea has a molecular weight of 336.50 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea is sourced from PubChem (CID 100608002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).