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

C14H17N5O3S2 — CID 10714009

IUPAC(2S)-3-(4-methoxyphenyl)-N-methyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide
SMILESCNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C14H17N5O3S2/c1-15-11(20)10(7-8-3-5-9(22-2)6-4-8)16-12(21)17-13-18-19-14(23)24-13/h3-6,10H,7H2,1-2H3,(H,15,20)(H,19,23)(H2,16,17,18,21)/t10-/m0/s1
InChIKeyWBEQGNQOCQGJAT-JTQLQIEISA-N
MW367.46 g/mol
LogP1.69
Rot. Bonds6

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

(2S)-3-(4-methoxyphenyl)-N-methyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide (PubChem CID 10714009) has the molecular formula C14H17N5O3S2 and a molecular weight of 367.46 g/mol. Its IUPAC name is (2S)-3-(4-methoxyphenyl)-N-methyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-3-(4-methoxyphenyl)-N-methyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide
PubChem CID10714009
Molecular FormulaC14H17N5O3S2
Molecular Weight367.46 g/mol
Exact Mass367.08
IUPAC Name(2S)-3-(4-methoxyphenyl)-N-methyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide
SMILESCNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C14H17N5O3S2/c1-15-11(20)10(7-8-3-5-9(22-2)6-4-8)16-12(21)17-13-18-19-14(23)24-13/h3-6,10H,7H2,1-2H3,(H,15,20)(H,19,23)(H2,16,17,18,21)/t10-/m0/s1
InChIKeyWBEQGNQOCQGJAT-JTQLQIEISA-N
XLogP1.69
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methoxyphenyl)-N-methyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide?
The IUPAC name of (2S)-3-(4-methoxyphenyl)-N-methyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide (CID 10714009) is (2S)-3-(4-methoxyphenyl)-N-methyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide.
What is the SMILES notation for (2S)-3-(4-methoxyphenyl)-N-methyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide?
The canonical SMILES for (2S)-3-(4-methoxyphenyl)-N-methyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide is CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)Nc1n[nH]c(=S)s1.
What is the InChIKey of (2S)-3-(4-methoxyphenyl)-N-methyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide?
The InChIKey is WBEQGNQOCQGJAT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N5O3S2/c1-15-11(20)10(7-8-3-5-9(22-2)6-4-8)16-12(21)17-13-18-19-14(23)24-13/h3-6,10H,7H2,1-2H3,(H,15,20)(H,19,23)(H2,16,17,18,21)/t10-/m0/s1.
What are the key properties of (2S)-3-(4-methoxyphenyl)-N-methyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide?
(2S)-3-(4-methoxyphenyl)-N-methyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide has a molecular weight of 367.46 g/mol, XLogP of 1.69, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-methoxyphenyl)-N-methyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide is sourced from PubChem (CID 10714009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).