3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide

C14H20ClN3S — CID 63087443

IUPAC3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
SMILESCCCN1CCN(c2ccc(C(N)=S)cc2Cl)CC1
InChIInChI=1S/C14H20ClN3S/c1-2-5-17-6-8-18(9-7-17)13-4-3-11(14(16)19)10-12(13)15/h3-4,10H,2,5-9H2,1H3,(H2,16,19)
InChIKeyQFLPJKVAEZURDU-UHFFFAOYSA-N
MW297.86 g/mol
LogP2.51
Rot. Bonds4

About 3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide

3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide (PubChem CID 63087443) has the molecular formula C14H20ClN3S and a molecular weight of 297.86 g/mol. Its IUPAC name is 3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
PubChem CID63087443
Molecular FormulaC14H20ClN3S
Molecular Weight297.86 g/mol
Exact Mass297.11
IUPAC Name3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
SMILESCCCN1CCN(c2ccc(C(N)=S)cc2Cl)CC1
InChIInChI=1S/C14H20ClN3S/c1-2-5-17-6-8-18(9-7-17)13-4-3-11(14(16)19)10-12(13)15/h3-4,10H,2,5-9H2,1H3,(H2,16,19)
InChIKeyQFLPJKVAEZURDU-UHFFFAOYSA-N
XLogP2.51
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.86
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-propylpiperazin-1-yl)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide (CID 63087443) is 3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide is CCCN1CCN(c2ccc(C(N)=S)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide?
The InChIKey is QFLPJKVAEZURDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3S/c1-2-5-17-6-8-18(9-7-17)13-4-3-11(14(16)19)10-12(13)15/h3-4,10H,2,5-9H2,1H3,(H2,16,19).
What are the key properties of 3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide?
3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide has a molecular weight of 297.86 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 63087443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).