4-[1-(furan-2-yl)propan-2-ylamino]pyridine-2-carbothioamide

C13H15N3OS — CID 62925916

IUPAC4-[1-(furan-2-yl)propan-2-ylamino]pyridine-2-carbothioamide
SMILESCC(Cc1ccco1)Nc1ccnc(C(N)=S)c1
InChIInChI=1S/C13H15N3OS/c1-9(7-11-3-2-6-17-11)16-10-4-5-15-12(8-10)13(14)18/h2-6,8-9H,7H2,1H3,(H2,14,18)(H,15,16)
InChIKeyKLMUOVJHGWPNCB-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.35
Rot. Bonds5

About 4-[1-(furan-2-yl)propan-2-ylamino]pyridine-2-carbothioamide

4-[1-(furan-2-yl)propan-2-ylamino]pyridine-2-carbothioamide (PubChem CID 62925916) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-[1-(furan-2-yl)propan-2-ylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[1-(furan-2-yl)propan-2-ylamino]pyridine-2-carbothioamide
PubChem CID62925916
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name4-[1-(furan-2-yl)propan-2-ylamino]pyridine-2-carbothioamide
SMILESCC(Cc1ccco1)Nc1ccnc(C(N)=S)c1
InChIInChI=1S/C13H15N3OS/c1-9(7-11-3-2-6-17-11)16-10-4-5-15-12(8-10)13(14)18/h2-6,8-9H,7H2,1H3,(H2,14,18)(H,15,16)
InChIKeyKLMUOVJHGWPNCB-UHFFFAOYSA-N
XLogP2.35
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(furan-2-yl)propan-2-ylamino]-N,N-dimethylpyridine-2-carboxamide
CID 61043893
N-[1-(furan-2-yl)propan-2-yl]pyridin-4-amine
CID 61043048
4-(4,4,4-trifluorobutan-2-ylamino)pyridine-2-carbothioamide
CID 114130420
4-[1-(diethylamino)propan-2-ylamino]pyridine-2-carbothioamide
CID 62926107
4-(hexan-2-ylamino)pyridine-2-carbothioamide
CID 62924886
2-chloro-4-[1-(furan-2-yl)propan-2-ylamino]benzamide
CID 63085843
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]pyridine-2-carbothioamide
CID 62927132
4-(methylamino)pyridine-2-carbothioamide
CID 62926395
N-[1-(furan-2-yl)propan-2-yl]-3,4-dimethoxyaniline
CID 63099420
N-[1-(furan-2-yl)propan-2-yl]-3,5-dimethylaniline
CID 63099916
4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]pyridine-2-carbothioamide
CID 62926794
4-[4-(furan-2-yl)butan-2-ylamino]-N,N-dimethylpyridine-2-carboxamide
CID 60704722

Frequently Asked Questions

What is the IUPAC name of 4-[1-(furan-2-yl)propan-2-ylamino]pyridine-2-carbothioamide?
The IUPAC name of 4-[1-(furan-2-yl)propan-2-ylamino]pyridine-2-carbothioamide (CID 62925916) is 4-[1-(furan-2-yl)propan-2-ylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[1-(furan-2-yl)propan-2-ylamino]pyridine-2-carbothioamide?
The canonical SMILES for 4-[1-(furan-2-yl)propan-2-ylamino]pyridine-2-carbothioamide is CC(Cc1ccco1)Nc1ccnc(C(N)=S)c1.
What is the InChIKey of 4-[1-(furan-2-yl)propan-2-ylamino]pyridine-2-carbothioamide?
The InChIKey is KLMUOVJHGWPNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-9(7-11-3-2-6-17-11)16-10-4-5-15-12(8-10)13(14)18/h2-6,8-9H,7H2,1H3,(H2,14,18)(H,15,16).
What are the key properties of 4-[1-(furan-2-yl)propan-2-ylamino]pyridine-2-carbothioamide?
4-[1-(furan-2-yl)propan-2-ylamino]pyridine-2-carbothioamide has a molecular weight of 261.35 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(furan-2-yl)propan-2-ylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 62925916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).