4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-methylpiperazine-1-carbothioamide

C17H17ClN6S2 — CID 1462148

IUPAC4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1
InChIInChI=1S/C17H17ClN6S2/c1-19-17(25)24-8-6-23(7-9-24)16-15-14(20-10-21-16)13(22-26-15)11-2-4-12(18)5-3-11/h2-5,10H,6-9H2,1H3,(H,19,25)
InChIKeyBCTCMOWZFBMMON-UHFFFAOYSA-N
MW404.95 g/mol
LogP3.03
Rot. Bonds2

About 4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-methylpiperazine-1-carbothioamide

4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-methylpiperazine-1-carbothioamide (PubChem CID 1462148) has the molecular formula C17H17ClN6S2 and a molecular weight of 404.95 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-methylpiperazine-1-carbothioamide
PubChem CID1462148
Molecular FormulaC17H17ClN6S2
Molecular Weight404.95 g/mol
Exact Mass404.06
IUPAC Name4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1
InChIInChI=1S/C17H17ClN6S2/c1-19-17(25)24-8-6-23(7-9-24)16-15-14(20-10-21-16)13(22-26-15)11-2-4-12(18)5-3-11/h2-5,10H,6-9H2,1H3,(H,19,25)
InChIKeyBCTCMOWZFBMMON-UHFFFAOYSA-N
XLogP3.03
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.95
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 3777842
1-[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]propan-1-one
CID 1462182
[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 1462179
[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 24792297
[4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 1462180
7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine
CID 3700553
N-cyclohexyl-4-[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazine-1-carboxamide
CID 3299993
N-cyclohexyl-4-(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxamide
CID 1462046
1-(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)piperidin-4-ol
CID 1462037
[4-[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 1461980
3-(4-fluorophenyl)-7-[4-(4-methoxyphenyl)piperazin-1-yl]-[1,2]thiazolo[4,5-d]pyrimidine
CID 1468978
7-(4-cyclohexylpiperazin-1-yl)-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine
CID 1462034

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-methylpiperazine-1-carbothioamide?
The IUPAC name of 4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-methylpiperazine-1-carbothioamide (CID 1462148) is 4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-methylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-methylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-methylpiperazine-1-carbothioamide is CNC(=S)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-methylpiperazine-1-carbothioamide?
The InChIKey is BCTCMOWZFBMMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6S2/c1-19-17(25)24-8-6-23(7-9-24)16-15-14(20-10-21-16)13(22-26-15)11-2-4-12(18)5-3-11/h2-5,10H,6-9H2,1H3,(H,19,25).
What are the key properties of 4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-methylpiperazine-1-carbothioamide?
4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-methylpiperazine-1-carbothioamide has a molecular weight of 404.95 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]-N-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 1462148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).