4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-propylpiperazine-1-carbothioamide

C22H31N5S2 — CID 7399468

IUPAC4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-propylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCN(c2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)CC1
InChIInChI=1S/C22H31N5S2/c1-3-8-23-22(28)27-11-9-26(10-12-27)20-18-16-7-4-14(2)13-17(16)29-21(18)25-19(24-20)15-5-6-15/h14-15H,3-13H2,1-2H3,(H,23,28)/t14-/m1/s1
InChIKeyGLACNYQVFIHBCQ-CQSZACIVSA-N
MW429.66 g/mol
LogP4.10
Rot. Bonds4

About 4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-propylpiperazine-1-carbothioamide

4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-propylpiperazine-1-carbothioamide (PubChem CID 7399468) has the molecular formula C22H31N5S2 and a molecular weight of 429.66 g/mol. Its IUPAC name is 4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-propylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-propylpiperazine-1-carbothioamide
PubChem CID7399468
Molecular FormulaC22H31N5S2
Molecular Weight429.66 g/mol
Exact Mass429.20
IUPAC Name4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-propylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCN(c2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)CC1
InChIInChI=1S/C22H31N5S2/c1-3-8-23-22(28)27-11-9-26(10-12-27)20-18-16-7-4-14(2)13-17(16)29-21(18)25-19(24-20)15-5-6-15/h14-15H,3-13H2,1-2H3,(H,23,28)/t14-/m1/s1
InChIKeyGLACNYQVFIHBCQ-CQSZACIVSA-N
XLogP4.10
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.66
LogP ≤ 54.10
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-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-propylpiperazine-1-carbothioamide
CID 3212856
cyclopropyl-[4-[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 1466534
cyclohexyl-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799618
[4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 93117906
(4-butylphenyl)-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799627
4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-propylpiperazine-1-carbothioamide
CID 3193147
[4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1466533
[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42799616
[4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 93117934
1,3-benzodioxol-5-yl-[4-(2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42799625
2-chloro-1-[4-[(7R)-7-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 93118160
[4-[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93117927

Frequently Asked Questions

What is the IUPAC name of 4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-propylpiperazine-1-carbothioamide?
The IUPAC name of 4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-propylpiperazine-1-carbothioamide (CID 7399468) is 4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-propylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-propylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-propylpiperazine-1-carbothioamide is CCCNC(=S)N1CCN(c2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)CC1.
What is the InChIKey of 4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-propylpiperazine-1-carbothioamide?
The InChIKey is GLACNYQVFIHBCQ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H31N5S2/c1-3-8-23-22(28)27-11-9-26(10-12-27)20-18-16-7-4-14(2)13-17(16)29-21(18)25-19(24-20)15-5-6-15/h14-15H,3-13H2,1-2H3,(H,23,28)/t14-/m1/s1.
What are the key properties of 4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-propylpiperazine-1-carbothioamide?
4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-propylpiperazine-1-carbothioamide has a molecular weight of 429.66 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-N-propylpiperazine-1-carbothioamide is sourced from PubChem (CID 7399468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).