N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-fluoropyridine-4-carboxamide

C12H14FN3OS — CID 64949112

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-fluoropyridine-4-carboxamide
SMILESNC(=S)CCN(C(=O)c1ccncc1F)C1CC1
InChIInChI=1S/C12H14FN3OS/c13-10-7-15-5-3-9(10)12(17)16(8-1-2-8)6-4-11(14)18/h3,5,7-8H,1-2,4,6H2,(H2,14,18)
InChIKeyDYLGPWDSHQIVBO-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.50
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-fluoropyridine-4-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-fluoropyridine-4-carboxamide (PubChem CID 64949112) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-fluoropyridine-4-carboxamide
PubChem CID64949112
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-fluoropyridine-4-carboxamide
SMILESNC(=S)CCN(C(=O)c1ccncc1F)C1CC1
InChIInChI=1S/C12H14FN3OS/c13-10-7-15-5-3-9(10)12(17)16(8-1-2-8)6-4-11(14)18/h3,5,7-8H,1-2,4,6H2,(H2,14,18)
InChIKeyDYLGPWDSHQIVBO-UHFFFAOYSA-N
XLogP1.50
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.50
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

N-(2-amino-2-oxoethyl)-N-cyclopentyl-3-fluoropyridine-4-carboxamide
CID 115645919
N-[(4-chlorophenyl)methyl]-N-cyclopropyl-3-fluoropyridine-4-carboxamide
CID 115645755
N-(cyclohexylmethyl)-N-cyclopropyl-3-fluoropyridine-4-carboxamide
CID 115646013
N-cyclopentyl-N-ethyl-3-fluoropyridine-4-carboxamide
CID 115645775
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-5-fluoropyridine-3-carboxamide
CID 104785864
N-(3-amino-3-sulfanylidenepropyl)-4-chloro-N-cyclopropyl-2,5-difluorobenzamide
CID 82771439
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,4,6-trifluorobenzamide
CID 65099020
N-cyclopropyl-3-fluoro-N-(thiophen-2-ylmethyl)pyridine-4-carboxamide
CID 115645728
N-(3-amino-3-sulfanylidenepropyl)-2-bromo-4-chloro-N-cyclopropylbenzamide
CID 107987768
N-(3-amino-3-sulfanylidenepropyl)-2,5-dichloro-N-cyclopropylthiophene-3-carboxamide
CID 107961735
N-cyclohexyl-3-fluoro-N-methylpyridine-4-carboxamide
CID 115645270
3-fluoro-N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide
CID 64950885

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-fluoropyridine-4-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-fluoropyridine-4-carboxamide (CID 64949112) is N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-fluoropyridine-4-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-fluoropyridine-4-carboxamide is NC(=S)CCN(C(=O)c1ccncc1F)C1CC1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-fluoropyridine-4-carboxamide?
The InChIKey is DYLGPWDSHQIVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c13-10-7-15-5-3-9(10)12(17)16(8-1-2-8)6-4-11(14)18/h3,5,7-8H,1-2,4,6H2,(H2,14,18).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-fluoropyridine-4-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-fluoropyridine-4-carboxamide has a molecular weight of 267.33 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-fluoropyridine-4-carboxamide is sourced from PubChem (CID 64949112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).