N-[(4-chlorophenyl)methyl]-4-propylpiperazine-1-carbothioamide

C15H22ClN3S — CID 970087

IUPACN-[(4-chlorophenyl)methyl]-4-propylpiperazine-1-carbothioamide
SMILESCCCN1CCN(C(=S)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H22ClN3S/c1-2-7-18-8-10-19(11-9-18)15(20)17-12-13-3-5-14(16)6-4-13/h3-6H,2,7-12H2,1H3,(H,17,20)
InChIKeyMTWSKFCJTGRGDJ-UHFFFAOYSA-N
MW311.88 g/mol
LogP2.74
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-4-propylpiperazine-1-carbothioamide

N-[(4-chlorophenyl)methyl]-4-propylpiperazine-1-carbothioamide (PubChem CID 970087) has the molecular formula C15H22ClN3S and a molecular weight of 311.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-propylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-propylpiperazine-1-carbothioamide
PubChem CID970087
Molecular FormulaC15H22ClN3S
Molecular Weight311.88 g/mol
Exact Mass311.12
IUPAC NameN-[(4-chlorophenyl)methyl]-4-propylpiperazine-1-carbothioamide
SMILESCCCN1CCN(C(=S)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H22ClN3S/c1-2-7-18-8-10-19(11-9-18)15(20)17-12-13-3-5-14(16)6-4-13/h3-6H,2,7-12H2,1H3,(H,17,20)
InChIKeyMTWSKFCJTGRGDJ-UHFFFAOYSA-N
XLogP2.74
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 52.74
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 N-[(4-chlorophenyl)methyl]-4-propylpiperazine-1-carbothioamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-propylpiperazine-1-carbothioamide (CID 970087) is N-[(4-chlorophenyl)methyl]-4-propylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-propylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-propylpiperazine-1-carbothioamide is CCCN1CCN(C(=S)NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-propylpiperazine-1-carbothioamide?
The InChIKey is MTWSKFCJTGRGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3S/c1-2-7-18-8-10-19(11-9-18)15(20)17-12-13-3-5-14(16)6-4-13/h3-6H,2,7-12H2,1H3,(H,17,20).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-propylpiperazine-1-carbothioamide?
N-[(4-chlorophenyl)methyl]-4-propylpiperazine-1-carbothioamide has a molecular weight of 311.88 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-propylpiperazine-1-carbothioamide is sourced from PubChem (CID 970087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).