2-(4-nitrophenyl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide

C14H16N4O3S2 — CID 55360911

IUPAC2-(4-nitrophenyl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCc1nnc(NC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H16N4O3S2/c1-3-4-12-16-17-14(23-12)15-13(19)9(2)22-11-7-5-10(6-8-11)18(20)21/h5-9H,3-4H2,1-2H3,(H,15,17,19)
InChIKeyLAOGFFSWUIALSC-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.52
Rot. Bonds7

About 2-(4-nitrophenyl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide

2-(4-nitrophenyl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 55360911) has the molecular formula C14H16N4O3S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID55360911
Molecular FormulaC14H16N4O3S2
Molecular Weight352.44 g/mol
Exact Mass352.07
IUPAC Name2-(4-nitrophenyl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCCc1nnc(NC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C14H16N4O3S2/c1-3-4-12-16-17-14(23-12)15-13(19)9(2)22-11-7-5-10(6-8-11)18(20)21/h5-9H,3-4H2,1-2H3,(H,15,17,19)
InChIKeyLAOGFFSWUIALSC-UHFFFAOYSA-N
XLogP3.52
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 3099816
(2S)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 40855546
(2R)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 40855547
2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099815
N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46518680
N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide
CID 82176329
3-[(4-nitrophenyl)sulfonylamino]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17193013
4-nitro-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099853
(2S)-2-(4-methylphenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7121144
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 16815374
2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 84941999

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide (CID 55360911) is 2-(4-nitrophenyl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide is CCCc1nnc(NC(=O)C(C)Sc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is LAOGFFSWUIALSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S2/c1-3-4-12-16-17-14(23-12)15-13(19)9(2)22-11-7-5-10(6-8-11)18(20)21/h5-9H,3-4H2,1-2H3,(H,15,17,19).
What are the key properties of 2-(4-nitrophenyl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide?
2-(4-nitrophenyl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 352.44 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 55360911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).