N-(3-methylphenyl)pyrrolidine-1-carbothioamide

C12H16N2S — CID 7739310

IUPACN-(3-methylphenyl)pyrrolidine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCCC2)c1
InChIInChI=1S/C12H16N2S/c1-10-5-4-6-11(9-10)13-12(15)14-7-2-3-8-14/h4-6,9H,2-3,7-8H2,1H3,(H,13,15)
InChIKeyRVPVMFVBGCXKOG-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.79
Rot. Bonds1

About N-(3-methylphenyl)pyrrolidine-1-carbothioamide

N-(3-methylphenyl)pyrrolidine-1-carbothioamide (PubChem CID 7739310) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is N-(3-methylphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-methylphenyl)pyrrolidine-1-carbothioamide
PubChem CID7739310
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC NameN-(3-methylphenyl)pyrrolidine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCCC2)c1
InChIInChI=1S/C12H16N2S/c1-10-5-4-6-11(9-10)13-12(15)14-7-2-3-8-14/h4-6,9H,2-3,7-8H2,1H3,(H,13,15)
InChIKeyRVPVMFVBGCXKOG-UHFFFAOYSA-N
XLogP2.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-(3-methylphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(3-methylphenyl)pyrrolidine-1-carbothioamide (CID 7739310) is N-(3-methylphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(3-methylphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(3-methylphenyl)pyrrolidine-1-carbothioamide is Cc1cccc(NC(=S)N2CCCC2)c1.
What is the InChIKey of N-(3-methylphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is RVPVMFVBGCXKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-10-5-4-6-11(9-10)13-12(15)14-7-2-3-8-14/h4-6,9H,2-3,7-8H2,1H3,(H,13,15).
What are the key properties of N-(3-methylphenyl)pyrrolidine-1-carbothioamide?
N-(3-methylphenyl)pyrrolidine-1-carbothioamide has a molecular weight of 220.34 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 7739310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).