1-(3,3-dimethylcyclopentyl)-3-(3-methylsulfanylpropyl)thiourea

C12H24N2S2 — CID 115880265

IUPAC1-(3,3-dimethylcyclopentyl)-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)NC1CCC(C)(C)C1
InChIInChI=1S/C12H24N2S2/c1-12(2)6-5-10(9-12)14-11(15)13-7-4-8-16-3/h10H,4-9H2,1-3H3,(H2,13,14,15)
InChIKeyXRFQGKSBBRIPOF-UHFFFAOYSA-N
MW260.47 g/mol
LogP2.78
Rot. Bonds5

About 1-(3,3-dimethylcyclopentyl)-3-(3-methylsulfanylpropyl)thiourea

1-(3,3-dimethylcyclopentyl)-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 115880265) has the molecular formula C12H24N2S2 and a molecular weight of 260.47 g/mol. Its IUPAC name is 1-(3,3-dimethylcyclopentyl)-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-(3,3-dimethylcyclopentyl)-3-(3-methylsulfanylpropyl)thiourea
PubChem CID115880265
Molecular FormulaC12H24N2S2
Molecular Weight260.47 g/mol
Exact Mass260.14
IUPAC Name1-(3,3-dimethylcyclopentyl)-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)NC1CCC(C)(C)C1
InChIInChI=1S/C12H24N2S2/c1-12(2)6-5-10(9-12)14-11(15)13-7-4-8-16-3/h10H,4-9H2,1-3H3,(H2,13,14,15)
InChIKeyXRFQGKSBBRIPOF-UHFFFAOYSA-N
XLogP2.78
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.47
LogP ≤ 52.78
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-(3,3-dimethylcyclopentyl)-3-(2-methoxyethyl)thiourea
CID 115880253
1-cyclopentyl-3-(2-methylsulfanylethyl)thiourea
CID 115760787
1-(4,4-dimethylcyclohexyl)-3-ethylthiourea
CID 115647000
1-(3-methylsulfanylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077015
1-(2-bicyclo[2.2.1]heptanyl)-3-(3,3-dimethylcyclopentyl)thiourea
CID 114550565
1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea
CID 7945367
1-(3-methoxypropyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 19652674
1-cyclopropyl-3-pentylthiourea
CID 19650722
6-[(3,3-dimethylcyclopentyl)amino]hexan-1-ol
CID 104537039
N-(3,3-dimethylcyclopentyl)-5-hydroxypentanamide
CID 114541453
1-(2-hydroxyethyl)-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea
CID 7217549
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea
CID 11933372

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylcyclopentyl)-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-(3,3-dimethylcyclopentyl)-3-(3-methylsulfanylpropyl)thiourea (CID 115880265) is 1-(3,3-dimethylcyclopentyl)-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-(3,3-dimethylcyclopentyl)-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-(3,3-dimethylcyclopentyl)-3-(3-methylsulfanylpropyl)thiourea is CSCCCNC(=S)NC1CCC(C)(C)C1.
What is the InChIKey of 1-(3,3-dimethylcyclopentyl)-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is XRFQGKSBBRIPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S2/c1-12(2)6-5-10(9-12)14-11(15)13-7-4-8-16-3/h10H,4-9H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-(3,3-dimethylcyclopentyl)-3-(3-methylsulfanylpropyl)thiourea?
1-(3,3-dimethylcyclopentyl)-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 260.47 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylcyclopentyl)-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 115880265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).