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

C16H21N3S2 — CID 80630916

IUPACN-methyl-2-(thian-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCNc1nc(C2CCCCS2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H21N3S2/c1-17-15-13-10-6-2-3-7-11(10)21-16(13)19-14(18-15)12-8-4-5-9-20-12/h12H,2-9H2,1H3,(H,17,18,19)
InChIKeyDCWBRFPQNKCTAL-UHFFFAOYSA-N
MW319.50 g/mol
LogP4.57
Rot. Bonds2

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

N-methyl-2-(thian-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 80630916) has the molecular formula C16H21N3S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is N-methyl-2-(thian-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-2-(thian-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID80630916
Molecular FormulaC16H21N3S2
Molecular Weight319.50 g/mol
Exact Mass319.12
IUPAC NameN-methyl-2-(thian-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCNc1nc(C2CCCCS2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H21N3S2/c1-17-15-13-10-6-2-3-7-11(10)21-16(13)19-14(18-15)12-8-4-5-9-20-12/h12H,2-9H2,1H3,(H,17,18,19)
InChIKeyDCWBRFPQNKCTAL-UHFFFAOYSA-N
XLogP4.57
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-methyl-2-(thian-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-methyl-2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 65334670
N-methyl-10-(4-methylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 63487286
(2-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
CID 62251771
N-methyl-2-(thiolan-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 80638067
2-tert-butyl-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 63486426
(10-cyclopropyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)hydrazine
CID 62252703
N-methyl-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55044675
5-bromo-N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine
CID 80636691
[10-(2-methylcyclopropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine
CID 65421530
10-butyl-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 79412588
[2-(oxolan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 65328723
2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55038211

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(thian-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-2-(thian-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 80630916) is N-methyl-2-(thian-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-2-(thian-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-2-(thian-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CNc1nc(C2CCCCS2)nc2sc3c(c12)CCCC3.
What is the InChIKey of N-methyl-2-(thian-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is DCWBRFPQNKCTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S2/c1-17-15-13-10-6-2-3-7-11(10)21-16(13)19-14(18-15)12-8-4-5-9-20-12/h12H,2-9H2,1H3,(H,17,18,19).
What are the key properties of N-methyl-2-(thian-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-methyl-2-(thian-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 319.50 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(thian-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 80630916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).