5-amino-4-(thian-3-ylamino)-1H-pyrimidin-6-one

C9H14N4OS — CID 136977324

IUPAC5-amino-4-(thian-3-ylamino)-1H-pyrimidin-6-one
SMILESNc1c(NC2CCCSC2)nc[nH]c1=O
InChIInChI=1S/C9H14N4OS/c10-7-8(11-5-12-9(7)14)13-6-2-1-3-15-4-6/h5-6H,1-4,10H2,(H2,11,12,13,14)
InChIKeyJXHVEYPCDONSQP-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.66
Rot. Bonds2

About 5-amino-4-(thian-3-ylamino)-1H-pyrimidin-6-one

5-amino-4-(thian-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 136977324) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 5-amino-4-(thian-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(thian-3-ylamino)-1H-pyrimidin-6-one
PubChem CID136977324
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name5-amino-4-(thian-3-ylamino)-1H-pyrimidin-6-one
SMILESNc1c(NC2CCCSC2)nc[nH]c1=O
InChIInChI=1S/C9H14N4OS/c10-7-8(11-5-12-9(7)14)13-6-2-1-3-15-4-6/h5-6H,1-4,10H2,(H2,11,12,13,14)
InChIKeyJXHVEYPCDONSQP-UHFFFAOYSA-N
XLogP0.66
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(thian-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(thian-3-ylamino)-1H-pyrimidin-6-one (CID 136977324) is 5-amino-4-(thian-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(thian-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(thian-3-ylamino)-1H-pyrimidin-6-one is Nc1c(NC2CCCSC2)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-(thian-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is JXHVEYPCDONSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c10-7-8(11-5-12-9(7)14)13-6-2-1-3-15-4-6/h5-6H,1-4,10H2,(H2,11,12,13,14).
What are the key properties of 5-amino-4-(thian-3-ylamino)-1H-pyrimidin-6-one?
5-amino-4-(thian-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 226.30 g/mol, XLogP of 0.66, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(thian-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136977324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).