6-[[(4R)-7-amino-4-methyloctyl]amino]-1H-pyridine-2-thione

C14H25N3S — CID 174029075

IUPAC6-[[(4R)-7-amino-4-methyloctyl]amino]-1H-pyridine-2-thione
SMILESCC(N)CC[C@H](C)CCCNc1cccc(=S)[nH]1
InChIInChI=1S/C14H25N3S/c1-11(8-9-12(2)15)5-4-10-16-13-6-3-7-14(18)17-13/h3,6-7,11-12H,4-5,8-10,15H2,1-2H3,(H2,16,17,18)/t11-,12?/m1/s1
InChIKeyXWKUZIXJCSCXQP-JHJMLUEUSA-N
MW267.44 g/mol
LogP3.70
Rot. Bonds8

About 6-[[(4R)-7-amino-4-methyloctyl]amino]-1H-pyridine-2-thione

6-[[(4R)-7-amino-4-methyloctyl]amino]-1H-pyridine-2-thione (PubChem CID 174029075) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is 6-[[(4R)-7-amino-4-methyloctyl]amino]-1H-pyridine-2-thione.

Molecular Properties

Compound Name6-[[(4R)-7-amino-4-methyloctyl]amino]-1H-pyridine-2-thione
PubChem CID174029075
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC Name6-[[(4R)-7-amino-4-methyloctyl]amino]-1H-pyridine-2-thione
SMILESCC(N)CC[C@H](C)CCCNc1cccc(=S)[nH]1
InChIInChI=1S/C14H25N3S/c1-11(8-9-12(2)15)5-4-10-16-13-6-3-7-14(18)17-13/h3,6-7,11-12H,4-5,8-10,15H2,1-2H3,(H2,16,17,18)/t11-,12?/m1/s1
InChIKeyXWKUZIXJCSCXQP-JHJMLUEUSA-N
XLogP3.70
TPSA53.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methylcyclohexyl)-3-prop-2-enylthiourea
CID 19652591
1-(4-Methylcyclohexyl)-3-prop-2-enylthiourea
CID 20179737
1-(4-Ethylcyclohexyl)-3-prop-2-enylthiourea
CID 20179823

Frequently Asked Questions

What is the IUPAC name of 6-[[(4R)-7-amino-4-methyloctyl]amino]-1H-pyridine-2-thione?
The IUPAC name of 6-[[(4R)-7-amino-4-methyloctyl]amino]-1H-pyridine-2-thione (CID 174029075) is 6-[[(4R)-7-amino-4-methyloctyl]amino]-1H-pyridine-2-thione.
What is the SMILES notation for 6-[[(4R)-7-amino-4-methyloctyl]amino]-1H-pyridine-2-thione?
The canonical SMILES for 6-[[(4R)-7-amino-4-methyloctyl]amino]-1H-pyridine-2-thione is CC(N)CC[C@H](C)CCCNc1cccc(=S)[nH]1.
What is the InChIKey of 6-[[(4R)-7-amino-4-methyloctyl]amino]-1H-pyridine-2-thione?
The InChIKey is XWKUZIXJCSCXQP-JHJMLUEUSA-N. The full InChI is InChI=1S/C14H25N3S/c1-11(8-9-12(2)15)5-4-10-16-13-6-3-7-14(18)17-13/h3,6-7,11-12H,4-5,8-10,15H2,1-2H3,(H2,16,17,18)/t11-,12?/m1/s1.
What are the key properties of 6-[[(4R)-7-amino-4-methyloctyl]amino]-1H-pyridine-2-thione?
6-[[(4R)-7-amino-4-methyloctyl]amino]-1H-pyridine-2-thione has a molecular weight of 267.44 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4R)-7-amino-4-methyloctyl]amino]-1H-pyridine-2-thione is sourced from PubChem (CID 174029075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).