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

C20H29N5OS2 — CID 3193148

IUPACN-(3-methoxypropyl)-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(c2nc(C)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C20H29N5OS2/c1-14-22-18(17-15-6-3-4-7-16(15)28-19(17)23-14)24-9-11-25(12-10-24)20(27)21-8-5-13-26-2/h3-13H2,1-2H3,(H,21,27)
InChIKeyCQOUGDAGLWXNRD-UHFFFAOYSA-N
MW419.62 g/mol
LogP2.91
Rot. Bonds5

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

N-(3-methoxypropyl)-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide (PubChem CID 3193148) has the molecular formula C20H29N5OS2 and a molecular weight of 419.62 g/mol. Its IUPAC name is N-(3-methoxypropyl)-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide
PubChem CID3193148
Molecular FormulaC20H29N5OS2
Molecular Weight419.62 g/mol
Exact Mass419.18
IUPAC NameN-(3-methoxypropyl)-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide
SMILESCOCCCNC(=S)N1CCN(c2nc(C)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C20H29N5OS2/c1-14-22-18(17-15-6-3-4-7-16(15)28-19(17)23-14)24-9-11-25(12-10-24)20(27)21-8-5-13-26-2/h3-13H2,1-2H3,(H,21,27)
InChIKeyCQOUGDAGLWXNRD-UHFFFAOYSA-N
XLogP2.91
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.62
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide?
The IUPAC name of N-(3-methoxypropyl)-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide (CID 3193148) is N-(3-methoxypropyl)-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-methoxypropyl)-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3-methoxypropyl)-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide is COCCCNC(=S)N1CCN(c2nc(C)nc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of N-(3-methoxypropyl)-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide?
The InChIKey is CQOUGDAGLWXNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS2/c1-14-22-18(17-15-6-3-4-7-16(15)28-19(17)23-14)24-9-11-25(12-10-24)20(27)21-8-5-13-26-2/h3-13H2,1-2H3,(H,21,27).
What are the key properties of N-(3-methoxypropyl)-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide?
N-(3-methoxypropyl)-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide has a molecular weight of 419.62 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 3193148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).