N-cyclopentyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide

C14H21N5S — CID 895362

IUPACN-cyclopentyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESS=C(NC1CCCC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H21N5S/c20-14(17-12-4-1-2-5-12)19-10-8-18(9-11-19)13-15-6-3-7-16-13/h3,6-7,12H,1-2,4-5,8-11H2,(H,17,20)
InChIKeyIMMJIGJDVXLHFW-UHFFFAOYSA-N
MW291.42 g/mol
LogP1.42
Rot. Bonds2

About N-cyclopentyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide

N-cyclopentyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide (PubChem CID 895362) has the molecular formula C14H21N5S and a molecular weight of 291.42 g/mol. Its IUPAC name is N-cyclopentyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclopentyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide
PubChem CID895362
Molecular FormulaC14H21N5S
Molecular Weight291.42 g/mol
Exact Mass291.15
IUPAC NameN-cyclopentyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESS=C(NC1CCCC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H21N5S/c20-14(17-12-4-1-2-5-12)19-10-8-18(9-11-19)13-15-6-3-7-16-13/h3,6-7,12H,1-2,4-5,8-11H2,(H,17,20)
InChIKeyIMMJIGJDVXLHFW-UHFFFAOYSA-N
XLogP1.42
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyclopentyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-cyclopentyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide (CID 895362) is N-cyclopentyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-cyclopentyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-cyclopentyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide is S=C(NC1CCCC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-cyclopentyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The InChIKey is IMMJIGJDVXLHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5S/c20-14(17-12-4-1-2-5-12)19-10-8-18(9-11-19)13-15-6-3-7-16-13/h3,6-7,12H,1-2,4-5,8-11H2,(H,17,20).
What are the key properties of N-cyclopentyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
N-cyclopentyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide has a molecular weight of 291.42 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-pyrimidin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 895362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).