5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide

C14H18ClN3S — CID 55078417

IUPAC5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1N1CCN(C2CC2)CC1
InChIInChI=1S/C14H18ClN3S/c15-10-1-4-13(12(9-10)14(16)19)18-7-5-17(6-8-18)11-2-3-11/h1,4,9,11H,2-3,5-8H2,(H2,16,19)
InChIKeyRCSYBUCXTXBFGM-UHFFFAOYSA-N
MW295.84 g/mol
LogP2.26
Rot. Bonds3

About 5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide

5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide (PubChem CID 55078417) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is 5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
PubChem CID55078417
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC Name5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1N1CCN(C2CC2)CC1
InChIInChI=1S/C14H18ClN3S/c15-10-1-4-13(12(9-10)14(16)19)18-7-5-17(6-8-18)11-2-3-11/h1,4,9,11H,2-3,5-8H2,(H2,16,19)
InChIKeyRCSYBUCXTXBFGM-UHFFFAOYSA-N
XLogP2.26
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-pyrrolidin-1-ylbenzenecarbothioamide
CID 62494678
2-(azepan-1-yl)-5-chlorobenzenecarbothioamide
CID 62494679
2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
CID 61443000
5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 103495712
5-chloro-2-morpholin-4-ylbenzenecarbothioamide
CID 62492802
1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide
CID 62493518
5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide
CID 62890191
5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide
CID 107455133
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-chloro-N'-hydroxybenzenecarboximidamide
CID 79916259
2-(azocan-1-yl)-4-chlorobenzenecarbothioamide
CID 63082355
3-(4-cyclopropylpiperazin-1-yl)pyridazine-4-carbothioamide
CID 80512243
2-[5-chloro-2-(4-cyclopentylpiperazin-1-yl)phenyl]ethanamine
CID 114860829

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide (CID 55078417) is 5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide is NC(=S)c1cc(Cl)ccc1N1CCN(C2CC2)CC1.
What is the InChIKey of 5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide?
The InChIKey is RCSYBUCXTXBFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c15-10-1-4-13(12(9-10)14(16)19)18-7-5-17(6-8-18)11-2-3-11/h1,4,9,11H,2-3,5-8H2,(H2,16,19).
What are the key properties of 5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide?
5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide has a molecular weight of 295.84 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 55078417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).