3-cyclohexyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]thiourea

C14H27N3S — CID 116509323

IUPAC3-cyclohexyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]thiourea
SMILESCN(CC1CCCN1C)C(=S)NC1CCCCC1
InChIInChI=1S/C14H27N3S/c1-16-10-6-9-13(16)11-17(2)14(18)15-12-7-4-3-5-8-12/h12-13H,3-11H2,1-2H3,(H,15,18)
InChIKeySWEMNJNZYCSETR-UHFFFAOYSA-N
MW269.46 g/mol
LogP2.22
Rot. Bonds3

About 3-cyclohexyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]thiourea

3-cyclohexyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]thiourea (PubChem CID 116509323) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is 3-cyclohexyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]thiourea.

Molecular Properties

Compound Name3-cyclohexyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]thiourea
PubChem CID116509323
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name3-cyclohexyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]thiourea
SMILESCN(CC1CCCN1C)C(=S)NC1CCCCC1
InChIInChI=1S/C14H27N3S/c1-16-10-6-9-13(16)11-17(2)14(18)15-12-7-4-3-5-8-12/h12-13H,3-11H2,1-2H3,(H,15,18)
InChIKeySWEMNJNZYCSETR-UHFFFAOYSA-N
XLogP2.22
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]thiourea?
The IUPAC name of 3-cyclohexyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]thiourea (CID 116509323) is 3-cyclohexyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]thiourea.
What is the SMILES notation for 3-cyclohexyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]thiourea?
The canonical SMILES for 3-cyclohexyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]thiourea is CN(CC1CCCN1C)C(=S)NC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]thiourea?
The InChIKey is SWEMNJNZYCSETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-16-10-6-9-13(16)11-17(2)14(18)15-12-7-4-3-5-8-12/h12-13H,3-11H2,1-2H3,(H,15,18).
What are the key properties of 3-cyclohexyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]thiourea?
3-cyclohexyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]thiourea has a molecular weight of 269.46 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]thiourea is sourced from PubChem (CID 116509323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).