4-N-(thiolan-3-yl)pyrimidine-4,5-diamine

C8H12N4S — CID 103062457

IUPAC4-N-(thiolan-3-yl)pyrimidine-4,5-diamine
SMILESNc1cncnc1NC1CCSC1
InChIInChI=1S/C8H12N4S/c9-7-3-10-5-11-8(7)12-6-1-2-13-4-6/h3,5-6H,1-2,4,9H2,(H,10,11,12)
InChIKeyPHCFQVKEUCNVLS-UHFFFAOYSA-N
MW196.28 g/mol
LogP0.98
Rot. Bonds2

About 4-N-(thiolan-3-yl)pyrimidine-4,5-diamine

4-N-(thiolan-3-yl)pyrimidine-4,5-diamine (PubChem CID 103062457) has the molecular formula C8H12N4S and a molecular weight of 196.28 g/mol. Its IUPAC name is 4-N-(thiolan-3-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(thiolan-3-yl)pyrimidine-4,5-diamine
PubChem CID103062457
Molecular FormulaC8H12N4S
Molecular Weight196.28 g/mol
Exact Mass196.08
IUPAC Name4-N-(thiolan-3-yl)pyrimidine-4,5-diamine
SMILESNc1cncnc1NC1CCSC1
InChIInChI=1S/C8H12N4S/c9-7-3-10-5-11-8(7)12-6-1-2-13-4-6/h3,5-6H,1-2,4,9H2,(H,10,11,12)
InChIKeyPHCFQVKEUCNVLS-UHFFFAOYSA-N
XLogP0.98
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(thiolan-3-yl)-1,3,5-triazine-2,4-diamine
CID 130532811
N-(thiolan-3-yl)pyrimidin-4-amine
CID 103063402
5-amino-2-(thiolan-3-ylamino)pyridine-3-carbonitrile
CID 103062320
5-amino-2-(thiolan-3-ylamino)pyridine-3-carboxamide
CID 103062322
3-chloro-N-(thiolan-3-yl)pyrazin-2-amine
CID 103064284
5-ethyl-6-N-methyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine
CID 103065368
6-N,5-diethyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine
CID 103065273
6-chloro-5-ethyl-N-(thiolan-3-yl)pyrimidin-4-amine
CID 103064329
3-N-(thiolan-3-yl)quinoxaline-2,3-diamine
CID 103065179
5-fluoro-6-[[(3R)-thiolan-3-yl]amino]pyridine-3-carbonitrile
CID 129348328
4-N-(2,4-dimethylcyclohexyl)pyrimidine-4,5-diamine
CID 79915809
5-bromo-2-methyl-N-(thiolan-3-yl)pyrimidin-4-amine
CID 130703562

Frequently Asked Questions

What is the IUPAC name of 4-N-(thiolan-3-yl)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(thiolan-3-yl)pyrimidine-4,5-diamine (CID 103062457) is 4-N-(thiolan-3-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(thiolan-3-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(thiolan-3-yl)pyrimidine-4,5-diamine is Nc1cncnc1NC1CCSC1.
What is the InChIKey of 4-N-(thiolan-3-yl)pyrimidine-4,5-diamine?
The InChIKey is PHCFQVKEUCNVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S/c9-7-3-10-5-11-8(7)12-6-1-2-13-4-6/h3,5-6H,1-2,4,9H2,(H,10,11,12).
What are the key properties of 4-N-(thiolan-3-yl)pyrimidine-4,5-diamine?
4-N-(thiolan-3-yl)pyrimidine-4,5-diamine has a molecular weight of 196.28 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(thiolan-3-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 103062457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).