N-(2-methylcyclohexyl)-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide

C19H27N3O2S2 — CID 3670172

IUPACN-(2-methylcyclohexyl)-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide
SMILESCC1CCCCC1NC(=O)CCCCCn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C19H27N3O2S2/c1-13-7-4-5-8-14(13)20-16(23)9-3-2-6-11-22-18(24)17-15(10-12-26-17)21-19(22)25/h10,12-14H,2-9,11H2,1H3,(H,20,23)(H,21,25)
InChIKeyFXKMGQKZAVRGEZ-UHFFFAOYSA-N
MW393.58 g/mol
LogP4.38
Rot. Bonds7

About N-(2-methylcyclohexyl)-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide

N-(2-methylcyclohexyl)-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide (PubChem CID 3670172) has the molecular formula C19H27N3O2S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is N-(2-methylcyclohexyl)-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide.

Molecular Properties

Compound NameN-(2-methylcyclohexyl)-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide
PubChem CID3670172
Molecular FormulaC19H27N3O2S2
Molecular Weight393.58 g/mol
Exact Mass393.15
IUPAC NameN-(2-methylcyclohexyl)-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide
SMILESCC1CCCCC1NC(=O)CCCCCn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C19H27N3O2S2/c1-13-7-4-5-8-14(13)20-16(23)9-3-2-6-11-22-18(24)17-15(10-12-26-17)21-19(22)25/h10,12-14H,2-9,11H2,1H3,(H,20,23)(H,21,25)
InChIKeyFXKMGQKZAVRGEZ-UHFFFAOYSA-N
XLogP4.38
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methylcyclohexyl)-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide?
The IUPAC name of N-(2-methylcyclohexyl)-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide (CID 3670172) is N-(2-methylcyclohexyl)-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide.
What is the SMILES notation for N-(2-methylcyclohexyl)-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide?
The canonical SMILES for N-(2-methylcyclohexyl)-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide is CC1CCCCC1NC(=O)CCCCCn1c(=S)[nH]c2ccsc2c1=O.
What is the InChIKey of N-(2-methylcyclohexyl)-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide?
The InChIKey is FXKMGQKZAVRGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S2/c1-13-7-4-5-8-14(13)20-16(23)9-3-2-6-11-22-18(24)17-15(10-12-26-17)21-19(22)25/h10,12-14H,2-9,11H2,1H3,(H,20,23)(H,21,25).
What are the key properties of N-(2-methylcyclohexyl)-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide?
N-(2-methylcyclohexyl)-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide has a molecular weight of 393.58 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylcyclohexyl)-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide is sourced from PubChem (CID 3670172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).