4-(hexan-2-ylamino)pyridine-2-carbothioamide

C12H19N3S — CID 62924886

IUPAC4-(hexan-2-ylamino)pyridine-2-carbothioamide
SMILESCCCCC(C)Nc1ccnc(C(N)=S)c1
InChIInChI=1S/C12H19N3S/c1-3-4-5-9(2)15-10-6-7-14-11(8-10)12(13)16/h6-9H,3-5H2,1-2H3,(H2,13,16)(H,14,15)
InChIKeyKWNXLHNOIKXCKT-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.71
Rot. Bonds6

About 4-(hexan-2-ylamino)pyridine-2-carbothioamide

4-(hexan-2-ylamino)pyridine-2-carbothioamide (PubChem CID 62924886) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 4-(hexan-2-ylamino)pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-(hexan-2-ylamino)pyridine-2-carbothioamide
PubChem CID62924886
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name4-(hexan-2-ylamino)pyridine-2-carbothioamide
SMILESCCCCC(C)Nc1ccnc(C(N)=S)c1
InChIInChI=1S/C12H19N3S/c1-3-4-5-9(2)15-10-6-7-14-11(8-10)12(13)16/h6-9H,3-5H2,1-2H3,(H2,13,16)(H,14,15)
InChIKeyKWNXLHNOIKXCKT-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

4-[1-(diethylamino)propan-2-ylamino]pyridine-2-carbothioamide
CID 62926107
N-ethyl-4-(hexan-2-ylamino)pyridine-2-carboxamide
CID 62200054
4-(4,4,4-trifluorobutan-2-ylamino)pyridine-2-carbothioamide
CID 114130420
4-(3-methylbutan-2-ylamino)pyridine-2-carbothioamide
CID 62926594
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]pyridine-2-carbothioamide
CID 62927132
4-[1-(furan-2-yl)propan-2-ylamino]pyridine-2-carbothioamide
CID 62925916
4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide
CID 81276365
4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]pyridine-2-carbothioamide
CID 62926794
6-[(2-carbamoyl-4-pyridinyl)amino]-2-methylheptanoic acid
CID 65289477
4-(1-cyclopropylethylamino)pyridine-2-carbothioamide
CID 62925384
N-hexan-2-yl-4-hydrazinylpyridine-2-carboxamide
CID 62237642
4-(1-pyridin-2-ylethylamino)pyridine-2-carbothioamide
CID 62925030

Frequently Asked Questions

What is the IUPAC name of 4-(hexan-2-ylamino)pyridine-2-carbothioamide?
The IUPAC name of 4-(hexan-2-ylamino)pyridine-2-carbothioamide (CID 62924886) is 4-(hexan-2-ylamino)pyridine-2-carbothioamide.
What is the SMILES notation for 4-(hexan-2-ylamino)pyridine-2-carbothioamide?
The canonical SMILES for 4-(hexan-2-ylamino)pyridine-2-carbothioamide is CCCCC(C)Nc1ccnc(C(N)=S)c1.
What is the InChIKey of 4-(hexan-2-ylamino)pyridine-2-carbothioamide?
The InChIKey is KWNXLHNOIKXCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-3-4-5-9(2)15-10-6-7-14-11(8-10)12(13)16/h6-9H,3-5H2,1-2H3,(H2,13,16)(H,14,15).
What are the key properties of 4-(hexan-2-ylamino)pyridine-2-carbothioamide?
4-(hexan-2-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 4-(hexan-2-ylamino)pyridine-2-carbothioamide is sourced from PubChem (CID 62924886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).