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

C19H19N5O2S2 — CID 10501888

IUPAC(2S)-N-benzyl-3-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide
SMILESO=C(Nc1n[nH]c(=S)s1)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H19N5O2S2/c25-16(20-12-14-9-5-2-6-10-14)15(11-13-7-3-1-4-8-13)21-17(26)22-18-23-24-19(27)28-18/h1-10,15H,11-12H2,(H,20,25)(H,24,27)(H2,21,22,23,26)/t15-/m0/s1
InChIKeyWRCBYIDAMSAFKR-HNNXBMFYSA-N
MW413.53 g/mol
LogP3.25
Rot. Bonds7

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

(2S)-N-benzyl-3-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide (PubChem CID 10501888) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is (2S)-N-benzyl-3-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-3-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide
PubChem CID10501888
Molecular FormulaC19H19N5O2S2
Molecular Weight413.53 g/mol
Exact Mass413.10
IUPAC Name(2S)-N-benzyl-3-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide
SMILESO=C(Nc1n[nH]c(=S)s1)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H19N5O2S2/c25-16(20-12-14-9-5-2-6-10-14)15(11-13-7-3-1-4-8-13)21-17(26)22-18-23-24-19(27)28-18/h1-10,15H,11-12H2,(H,20,25)(H,24,27)(H2,21,22,23,26)/t15-/m0/s1
InChIKeyWRCBYIDAMSAFKR-HNNXBMFYSA-N
XLogP3.25
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-N-benzyl-3-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide?
The IUPAC name of (2S)-N-benzyl-3-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide (CID 10501888) is (2S)-N-benzyl-3-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide.
What is the SMILES notation for (2S)-N-benzyl-3-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide?
The canonical SMILES for (2S)-N-benzyl-3-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide is O=C(Nc1n[nH]c(=S)s1)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-3-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide?
The InChIKey is WRCBYIDAMSAFKR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19N5O2S2/c25-16(20-12-14-9-5-2-6-10-14)15(11-13-7-3-1-4-8-13)21-17(26)22-18-23-24-19(27)28-18/h1-10,15H,11-12H2,(H,20,25)(H,24,27)(H2,21,22,23,26)/t15-/m0/s1.
What are the key properties of (2S)-N-benzyl-3-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide?
(2S)-N-benzyl-3-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide has a molecular weight of 413.53 g/mol, XLogP of 3.25, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-3-phenyl-2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoylamino]propanamide is sourced from PubChem (CID 10501888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).