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

C16H20N6S — CID 86818810

IUPACN-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCC(CNc1ncnc2sc3c(c12)CCCC3)c1nncn1C
InChIInChI=1S/C16H20N6S/c1-10(15-21-20-9-22(15)2)7-17-14-13-11-5-3-4-6-12(11)23-16(13)19-8-18-14/h8-10H,3-7H2,1-2H3,(H,17,18,19)
InChIKeyHIDZCXNCMGGTSU-UHFFFAOYSA-N
MW328.45 g/mol
LogP2.91
Rot. Bonds4

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

N-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 86818810) has the molecular formula C16H20N6S and a molecular weight of 328.45 g/mol. Its IUPAC name is N-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID86818810
Molecular FormulaC16H20N6S
Molecular Weight328.45 g/mol
Exact Mass328.15
IUPAC NameN-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCC(CNc1ncnc2sc3c(c12)CCCC3)c1nncn1C
InChIInChI=1S/C16H20N6S/c1-10(15-21-20-9-22(15)2)7-17-14-13-11-5-3-4-6-12(11)23-16(13)19-8-18-14/h8-10H,3-7H2,1-2H3,(H,17,18,19)
InChIKeyHIDZCXNCMGGTSU-UHFFFAOYSA-N
XLogP2.91
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methylpropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 4689752
1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propan-2-ol
CID 2926596
N-(3-methyl-2-morpholin-4-ylbutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 18156196
N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 911634
(1R)-1-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethanol
CID 2576158
dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium
CID 4006009
N-prop-2-ynyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9251866
N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133449388
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 17482448
2,2-dimethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanamide
CID 60507853
4-cyclopropyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol
CID 166367965
4-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133422933

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 86818810) is N-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CC(CNc1ncnc2sc3c(c12)CCCC3)c1nncn1C.
What is the InChIKey of N-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HIDZCXNCMGGTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6S/c1-10(15-21-20-9-22(15)2)7-17-14-13-11-5-3-4-6-12(11)23-16(13)19-8-18-14/h8-10H,3-7H2,1-2H3,(H,17,18,19).
What are the key properties of N-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 328.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 86818810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).