3-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide

C15H18N4S2 — CID 107107732

IUPAC3-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N1CCN(c2nccs2)CC1
InChIInChI=1S/C15H18N4S2/c1-11-3-2-4-12(14(16)20)13(11)18-6-8-19(9-7-18)15-17-5-10-21-15/h2-5,10H,6-9H2,1H3,(H2,16,20)
InChIKeyCKMGIVZQMSOQOJ-UHFFFAOYSA-N
MW318.47 g/mol
LogP2.41
Rot. Bonds3

About 3-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide

3-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide (PubChem CID 107107732) has the molecular formula C15H18N4S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 3-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide
PubChem CID107107732
Molecular FormulaC15H18N4S2
Molecular Weight318.47 g/mol
Exact Mass318.10
IUPAC Name3-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N1CCN(c2nccs2)CC1
InChIInChI=1S/C15H18N4S2/c1-11-3-2-4-12(14(16)20)13(11)18-6-8-19(9-7-18)15-17-5-10-21-15/h2-5,10H,6-9H2,1H3,(H2,16,20)
InChIKeyCKMGIVZQMSOQOJ-UHFFFAOYSA-N
XLogP2.41
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide?
The IUPAC name of 3-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide (CID 107107732) is 3-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide is Cc1cccc(C(N)=S)c1N1CCN(c2nccs2)CC1.
What is the InChIKey of 3-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide?
The InChIKey is CKMGIVZQMSOQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S2/c1-11-3-2-4-12(14(16)20)13(11)18-6-8-19(9-7-18)15-17-5-10-21-15/h2-5,10H,6-9H2,1H3,(H2,16,20).
What are the key properties of 3-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide?
3-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide has a molecular weight of 318.47 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzenecarbothioamide is sourced from PubChem (CID 107107732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).