(2S)-N-methyl-3-(4-nitrophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide

C13H14N6O4S2 — CID 11794277

IUPAC(2S)-N-methyl-3-(4-nitrophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide
SMILESCNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C13H14N6O4S2/c1-14-10(20)9(6-7-2-4-8(5-3-7)19(22)23)15-11(21)16-12-17-18-13(24)25-12/h2-5,9H,6H2,1H3,(H,14,20)(H,18,24)(H2,15,16,17,21)/t9-/m0/s1
InChIKeyZRGXZRGPZWOKOK-VIFPVBQESA-N
MW382.43 g/mol
LogP1.59
Rot. Bonds6

About (2S)-N-methyl-3-(4-nitrophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide

(2S)-N-methyl-3-(4-nitrophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide (PubChem CID 11794277) has the molecular formula C13H14N6O4S2 and a molecular weight of 382.43 g/mol. Its IUPAC name is (2S)-N-methyl-3-(4-nitrophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-methyl-3-(4-nitrophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide
PubChem CID11794277
Molecular FormulaC13H14N6O4S2
Molecular Weight382.43 g/mol
Exact Mass382.05
IUPAC Name(2S)-N-methyl-3-(4-nitrophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide
SMILESCNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C13H14N6O4S2/c1-14-10(20)9(6-7-2-4-8(5-3-7)19(22)23)15-11(21)16-12-17-18-13(24)25-12/h2-5,9H,6H2,1H3,(H,14,20)(H,18,24)(H2,15,16,17,21)/t9-/m0/s1
InChIKeyZRGXZRGPZWOKOK-VIFPVBQESA-N
XLogP1.59
TPSA142.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 51.59
H-Bond Donors ≤ 54
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-3-(4-nitrophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide?
The IUPAC name of (2S)-N-methyl-3-(4-nitrophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide (CID 11794277) is (2S)-N-methyl-3-(4-nitrophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide.
What is the SMILES notation for (2S)-N-methyl-3-(4-nitrophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide?
The canonical SMILES for (2S)-N-methyl-3-(4-nitrophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide is CNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)Nc1n[nH]c(=S)s1.
What is the InChIKey of (2S)-N-methyl-3-(4-nitrophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide?
The InChIKey is ZRGXZRGPZWOKOK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N6O4S2/c1-14-10(20)9(6-7-2-4-8(5-3-7)19(22)23)15-11(21)16-12-17-18-13(24)25-12/h2-5,9H,6H2,1H3,(H,14,20)(H,18,24)(H2,15,16,17,21)/t9-/m0/s1.
What are the key properties of (2S)-N-methyl-3-(4-nitrophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide?
(2S)-N-methyl-3-(4-nitrophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide has a molecular weight of 382.43 g/mol, XLogP of 1.59, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-3-(4-nitrophenyl)-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide is sourced from PubChem (CID 11794277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).