4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-chlorophenyl)piperazine-1-carbothioamide

C26H26ClN5S2 — CID 3212873

IUPAC4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-chlorophenyl)piperazine-1-carbothioamide
SMILESCc1sc2nc(Cc3ccccc3)nc(N3CCN(C(=S)Nc4cccc(Cl)c4)CC3)c2c1C
InChIInChI=1S/C26H26ClN5S2/c1-17-18(2)34-25-23(17)24(29-22(30-25)15-19-7-4-3-5-8-19)31-11-13-32(14-12-31)26(33)28-21-10-6-9-20(27)16-21/h3-10,16H,11-15H2,1-2H3,(H,28,33)
InChIKeySHRRFCNYGUELLT-UHFFFAOYSA-N
MW508.12 g/mol
LogP6.07
Rot. Bonds4

About 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-chlorophenyl)piperazine-1-carbothioamide

4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-chlorophenyl)piperazine-1-carbothioamide (PubChem CID 3212873) has the molecular formula C26H26ClN5S2 and a molecular weight of 508.12 g/mol. Its IUPAC name is 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-chlorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-chlorophenyl)piperazine-1-carbothioamide
PubChem CID3212873
Molecular FormulaC26H26ClN5S2
Molecular Weight508.12 g/mol
Exact Mass507.13
IUPAC Name4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-chlorophenyl)piperazine-1-carbothioamide
SMILESCc1sc2nc(Cc3ccccc3)nc(N3CCN(C(=S)Nc4cccc(Cl)c4)CC3)c2c1C
InChIInChI=1S/C26H26ClN5S2/c1-17-18(2)34-25-23(17)24(29-22(30-25)15-19-7-4-3-5-8-19)31-11-13-32(14-12-31)26(33)28-21-10-6-9-20(27)16-21/h3-10,16H,11-15H2,1-2H3,(H,28,33)
InChIKeySHRRFCNYGUELLT-UHFFFAOYSA-N
XLogP6.07
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.12
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42799949
2-benzyl-5,6-dimethyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine
CID 4083738
2-benzyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
CID 91964710
4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-cyclohexylpiperazine-1-carboxamide
CID 42799948
4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 42799982
2-chloro-1-[4-[5,6-dimethyl-2-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 42799722
N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289602
N-(3-chlorophenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 3889106
N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
CID 3586677
2-benzyl-6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 58727444
4-(2-benzyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 42799916
(3,4-dichlorophenyl)-[4-(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799793

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-chlorophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-chlorophenyl)piperazine-1-carbothioamide (CID 3212873) is 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-chlorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-chlorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-chlorophenyl)piperazine-1-carbothioamide is Cc1sc2nc(Cc3ccccc3)nc(N3CCN(C(=S)Nc4cccc(Cl)c4)CC3)c2c1C.
What is the InChIKey of 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-chlorophenyl)piperazine-1-carbothioamide?
The InChIKey is SHRRFCNYGUELLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5S2/c1-17-18(2)34-25-23(17)24(29-22(30-25)15-19-7-4-3-5-8-19)31-11-13-32(14-12-31)26(33)28-21-10-6-9-20(27)16-21/h3-10,16H,11-15H2,1-2H3,(H,28,33).
What are the key properties of 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-chlorophenyl)piperazine-1-carbothioamide?
4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-chlorophenyl)piperazine-1-carbothioamide has a molecular weight of 508.12 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(3-chlorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3212873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).