1-cyclopentyl-3-heptylthiourea

C13H26N2S — CID 19650876

IUPAC1-cyclopentyl-3-heptylthiourea
SMILESCCCCCCCNC(=S)NC1CCCC1
InChIInChI=1S/C13H26N2S/c1-2-3-4-5-8-11-14-13(16)15-12-9-6-7-10-12/h12H,2-11H2,1H3,(H2,14,15,16)
InChIKeyANQOZFJZLHEVLD-UHFFFAOYSA-N
MW242.43 g/mol
LogP3.36
Rot. Bonds7

About 1-cyclopentyl-3-heptylthiourea

1-cyclopentyl-3-heptylthiourea (PubChem CID 19650876) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 1-cyclopentyl-3-heptylthiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-heptylthiourea
PubChem CID19650876
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name1-cyclopentyl-3-heptylthiourea
SMILESCCCCCCCNC(=S)NC1CCCC1
InChIInChI=1S/C13H26N2S/c1-2-3-4-5-8-11-14-13(16)15-12-9-6-7-10-12/h12H,2-11H2,1H3,(H2,14,15,16)
InChIKeyANQOZFJZLHEVLD-UHFFFAOYSA-N
XLogP3.36
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-cyclopropyl-3-pentylthiourea
CID 19650722
1-cyclohexyl-3-[5-(cyclohexylcarbamothioylamino)pentyl]thiourea
CID 131972523
1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea
CID 131972404
1-cyclooctyl-3-propylthiourea
CID 19650537
N-(cyclohexylcarbamothioyl)octanamide
CID 4958923
N-cyclohexylheptanethioamide
CID 86239838
1-butyl-3-(3-ethylcyclohexyl)thiourea
CID 115643645
1-butyl-3-heptylthiourea
CID 19650868
1-cyclobutyl-3-(3-methoxypropyl)thiourea
CID 115617445
N'-cyclopentyl-N-pentylpropanediamide
CID 108942192
ethyl 4-(cyclopentylcarbamothioylamino)butanoate
CID 116508955
1-cyclopentyl-3-(2-methylsulfanylethyl)thiourea
CID 115760787

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-heptylthiourea?
The IUPAC name of 1-cyclopentyl-3-heptylthiourea (CID 19650876) is 1-cyclopentyl-3-heptylthiourea.
What is the SMILES notation for 1-cyclopentyl-3-heptylthiourea?
The canonical SMILES for 1-cyclopentyl-3-heptylthiourea is CCCCCCCNC(=S)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-heptylthiourea?
The InChIKey is ANQOZFJZLHEVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-2-3-4-5-8-11-14-13(16)15-12-9-6-7-10-12/h12H,2-11H2,1H3,(H2,14,15,16).
What are the key properties of 1-cyclopentyl-3-heptylthiourea?
1-cyclopentyl-3-heptylthiourea has a molecular weight of 242.43 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-heptylthiourea is sourced from PubChem (CID 19650876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).