N-[(2R)-2-(N-methylanilino)propyl]-2-sulfanylidene-3H-1,3,4-thiadiazole-5-carboxamide

C13H16N4OS2 — CID 124737028

IUPACN-[(2R)-2-(N-methylanilino)propyl]-2-sulfanylidene-3H-1,3,4-thiadiazole-5-carboxamide
SMILESC[C@H](CNC(=O)c1n[nH]c(=S)s1)N(C)c1ccccc1
InChIInChI=1S/C13H16N4OS2/c1-9(17(2)10-6-4-3-5-7-10)8-14-11(18)12-15-16-13(19)20-12/h3-7,9H,8H2,1-2H3,(H,14,18)(H,16,19)/t9-/m1/s1
InChIKeyPMOHDVQODCDLTH-SECBINFHSA-N
MW308.43 g/mol
LogP2.46
Rot. Bonds5

About N-[(2R)-2-(N-methylanilino)propyl]-2-sulfanylidene-3H-1,3,4-thiadiazole-5-carboxamide

N-[(2R)-2-(N-methylanilino)propyl]-2-sulfanylidene-3H-1,3,4-thiadiazole-5-carboxamide (PubChem CID 124737028) has the molecular formula C13H16N4OS2 and a molecular weight of 308.43 g/mol. Its IUPAC name is N-[(2R)-2-(N-methylanilino)propyl]-2-sulfanylidene-3H-1,3,4-thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(N-methylanilino)propyl]-2-sulfanylidene-3H-1,3,4-thiadiazole-5-carboxamide
PubChem CID124737028
Molecular FormulaC13H16N4OS2
Molecular Weight308.43 g/mol
Exact Mass308.08
IUPAC NameN-[(2R)-2-(N-methylanilino)propyl]-2-sulfanylidene-3H-1,3,4-thiadiazole-5-carboxamide
SMILESC[C@H](CNC(=O)c1n[nH]c(=S)s1)N(C)c1ccccc1
InChIInChI=1S/C13H16N4OS2/c1-9(17(2)10-6-4-3-5-7-10)8-14-11(18)12-15-16-13(19)20-12/h3-7,9H,8H2,1-2H3,(H,14,18)(H,16,19)/t9-/m1/s1
InChIKeyPMOHDVQODCDLTH-SECBINFHSA-N
XLogP2.46
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[(2R)-2-(N-methylanilino)propyl]pyridine-3-carboxamide
CID 51725711
4-chloro-N-[2-(N-methylanilino)propyl]pyridine-2-carboxamide
CID 86990770
3-(4-methoxyphenyl)-N-[(2S)-2-(N-methylanilino)propyl]-1H-pyrazole-5-carboxamide
CID 97135558
2-(1,3-dioxolan-2-yl)-N-[2-(N-methylanilino)propyl]acetamide
CID 102562600
N-[(2R)-2-(N-methylanilino)propyl]cyclopropanecarboxamide
CID 94119244
N-[2-(N-methylanilino)propyl]-2-thiomorpholin-3-ylacetamide
CID 119941241
1-[2-(N-methylanilino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 51084045
2-amino-N-[2-(N-methylanilino)propyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide
CID 131943872
N-[(2R)-2-(N-methylanilino)propyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 51728407
2,2-dichloro-N-[2-(N-methylanilino)propyl]cyclopropane-1-carboxamide
CID 78876459
7-fluoro-2,3-dimethyl-N-[(2R)-2-(N-methylanilino)propyl]quinoxaline-5-carboxamide
CID 51964973
N-[2-(N-methylanilino)propyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 55791148

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(N-methylanilino)propyl]-2-sulfanylidene-3H-1,3,4-thiadiazole-5-carboxamide?
The IUPAC name of N-[(2R)-2-(N-methylanilino)propyl]-2-sulfanylidene-3H-1,3,4-thiadiazole-5-carboxamide (CID 124737028) is N-[(2R)-2-(N-methylanilino)propyl]-2-sulfanylidene-3H-1,3,4-thiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2R)-2-(N-methylanilino)propyl]-2-sulfanylidene-3H-1,3,4-thiadiazole-5-carboxamide?
The canonical SMILES for N-[(2R)-2-(N-methylanilino)propyl]-2-sulfanylidene-3H-1,3,4-thiadiazole-5-carboxamide is C[C@H](CNC(=O)c1n[nH]c(=S)s1)N(C)c1ccccc1.
What is the InChIKey of N-[(2R)-2-(N-methylanilino)propyl]-2-sulfanylidene-3H-1,3,4-thiadiazole-5-carboxamide?
The InChIKey is PMOHDVQODCDLTH-SECBINFHSA-N. The full InChI is InChI=1S/C13H16N4OS2/c1-9(17(2)10-6-4-3-5-7-10)8-14-11(18)12-15-16-13(19)20-12/h3-7,9H,8H2,1-2H3,(H,14,18)(H,16,19)/t9-/m1/s1.
What are the key properties of N-[(2R)-2-(N-methylanilino)propyl]-2-sulfanylidene-3H-1,3,4-thiadiazole-5-carboxamide?
N-[(2R)-2-(N-methylanilino)propyl]-2-sulfanylidene-3H-1,3,4-thiadiazole-5-carboxamide has a molecular weight of 308.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(N-methylanilino)propyl]-2-sulfanylidene-3H-1,3,4-thiadiazole-5-carboxamide is sourced from PubChem (CID 124737028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).