2-(3-methoxypentan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C14H22N2OS — CID 106477124

IUPAC2-(3-methoxypentan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCCC(CC)(OC)c1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C14H22N2OS/c1-4-14(5-2,17-3)13-15-11-9-7-6-8-10(11)12(18)16-13/h4-9H2,1-3H3,(H,15,16,18)
InChIKeyFCJXMXMPYZKXNY-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.68
Rot. Bonds4

About 2-(3-methoxypentan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-(3-methoxypentan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477124) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-(3-methoxypentan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(3-methoxypentan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477124
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name2-(3-methoxypentan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESCCC(CC)(OC)c1nc(=S)c2c([nH]1)CCCC2
InChIInChI=1S/C14H22N2OS/c1-4-14(5-2,17-3)13-15-11-9-7-6-8-10(11)12(18)16-13/h4-9H2,1-3H3,(H,15,16,18)
InChIKeyFCJXMXMPYZKXNY-UHFFFAOYSA-N
XLogP3.68
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(1-methoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475088
2-(3-methoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475091
6-ethyl-2-(1-methoxycyclohexyl)-1H-pyrimidine-4-thione
CID 106476103
6-ethyl-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione
CID 106476106
2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476629
5-ethyl-2-(1-methoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione
CID 106476839
5-ethyl-2-(1-methoxy-4-methylcyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106476841
5-ethyl-2-(1-methoxycycloheptyl)-6-methyl-1H-pyrimidine-4-thione
CID 106476842
5-ethyl-2-(1-methoxycyclohexyl)-6-methyl-1H-pyrimidine-4-thione
CID 106476864
2-(2-ethoxybutan-2-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476866
5-ethyl-2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106476867
2-(3-ethoxypentan-3-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476956

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypentan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(3-methoxypentan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477124) is 2-(3-methoxypentan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(3-methoxypentan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(3-methoxypentan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is CCC(CC)(OC)c1nc(=S)c2c([nH]1)CCCC2.
What is the InChIKey of 2-(3-methoxypentan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is FCJXMXMPYZKXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-4-14(5-2,17-3)13-15-11-9-7-6-8-10(11)12(18)16-13/h4-9H2,1-3H3,(H,15,16,18).
What are the key properties of 2-(3-methoxypentan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(3-methoxypentan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 266.41 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypentan-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).