3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide

C14H19ClN2S — CID 113417496

IUPAC3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide
SMILESCC(C)C1CCN(c2ccc(C(N)=S)cc2Cl)C1
InChIInChI=1S/C14H19ClN2S/c1-9(2)11-5-6-17(8-11)13-4-3-10(14(16)18)7-12(13)15/h3-4,7,9,11H,5-6,8H2,1-2H3,(H2,16,18)
InChIKeyWSCPCIQKBJRYFA-UHFFFAOYSA-N
MW282.84 g/mol
LogP3.46
Rot. Bonds3

About 3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide

3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 113417496) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide
PubChem CID113417496
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide
SMILESCC(C)C1CCN(c2ccc(C(N)=S)cc2Cl)C1
InChIInChI=1S/C14H19ClN2S/c1-9(2)11-5-6-17(8-11)13-4-3-10(14(16)18)7-12(13)15/h3-4,7,9,11H,5-6,8H2,1-2H3,(H2,16,18)
InChIKeyWSCPCIQKBJRYFA-UHFFFAOYSA-N
XLogP3.46
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 53.46
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-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide (CID 113417496) is 3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide is CC(C)C1CCN(c2ccc(C(N)=S)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is WSCPCIQKBJRYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-9(2)11-5-6-17(8-11)13-4-3-10(14(16)18)7-12(13)15/h3-4,7,9,11H,5-6,8H2,1-2H3,(H2,16,18).
What are the key properties of 3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide?
3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 282.84 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 113417496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).