5-(hexan-3-ylamino)pyridine-2-carbothioamide

C12H19N3S — CID 115488507

IUPAC5-(hexan-3-ylamino)pyridine-2-carbothioamide
SMILESCCCC(CC)Nc1ccc(C(N)=S)nc1
InChIInChI=1S/C12H19N3S/c1-3-5-9(4-2)15-10-6-7-11(12(13)16)14-8-10/h6-9,15H,3-5H2,1-2H3,(H2,13,16)
InChIKeyDJYMFADNMPWPTN-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.71
Rot. Bonds6

About 5-(hexan-3-ylamino)pyridine-2-carbothioamide

5-(hexan-3-ylamino)pyridine-2-carbothioamide (PubChem CID 115488507) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 5-(hexan-3-ylamino)pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(hexan-3-ylamino)pyridine-2-carbothioamide
PubChem CID115488507
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name5-(hexan-3-ylamino)pyridine-2-carbothioamide
SMILESCCCC(CC)Nc1ccc(C(N)=S)nc1
InChIInChI=1S/C12H19N3S/c1-3-5-9(4-2)15-10-6-7-11(12(13)16)14-8-10/h6-9,15H,3-5H2,1-2H3,(H2,13,16)
InChIKeyDJYMFADNMPWPTN-UHFFFAOYSA-N
XLogP2.71
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide
CID 113295888
5-[2-(dimethylamino)ethylamino]pyridine-2-carbothioamide
CID 115488045
5-[2-[ethyl(methyl)amino]ethylamino]pyridine-2-carbothioamide
CID 115488535
5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide
CID 115488478
4-(octan-4-ylamino)benzenecarbothioamide
CID 114138123
5-(cyclopropylamino)pyridine-2-carbothioamide
CID 115488040
3-[(6-carbamothioyl-3-pyridinyl)amino]-3-methylbutanamide
CID 106096803
5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide
CID 115488572
2-(hexan-3-ylamino)-4-methylbenzenecarbothioamide
CID 62303796
5-(3,4-dimethylanilino)pyridine-2-carbothioamide
CID 113320767
5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 113320991
5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]pyridine-2-carbothioamide
CID 115488708

Frequently Asked Questions

What is the IUPAC name of 5-(hexan-3-ylamino)pyridine-2-carbothioamide?
The IUPAC name of 5-(hexan-3-ylamino)pyridine-2-carbothioamide (CID 115488507) is 5-(hexan-3-ylamino)pyridine-2-carbothioamide.
What is the SMILES notation for 5-(hexan-3-ylamino)pyridine-2-carbothioamide?
The canonical SMILES for 5-(hexan-3-ylamino)pyridine-2-carbothioamide is CCCC(CC)Nc1ccc(C(N)=S)nc1.
What is the InChIKey of 5-(hexan-3-ylamino)pyridine-2-carbothioamide?
The InChIKey is DJYMFADNMPWPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-3-5-9(4-2)15-10-6-7-11(12(13)16)14-8-10/h6-9,15H,3-5H2,1-2H3,(H2,13,16).
What are the key properties of 5-(hexan-3-ylamino)pyridine-2-carbothioamide?
5-(hexan-3-ylamino)pyridine-2-carbothioamide has a molecular weight of 237.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hexan-3-ylamino)pyridine-2-carbothioamide is sourced from PubChem (CID 115488507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).