N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide

C21H23N5O2S4 — CID 19318152

IUPACN-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
SMILESCCSc1nsc(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccccc3OC)c2)n1
InChIInChI=1S/C21H23N5O2S4/c1-4-30-21-25-20(32-26-21)24-18(27)13(2)31-15-9-7-8-14(12-15)22-19(29)23-16-10-5-6-11-17(16)28-3/h5-13H,4H2,1-3H3,(H2,22,23,29)(H,24,25,26,27)
InChIKeyUDLPBGFYEDRATP-UHFFFAOYSA-N
MW505.72 g/mol
LogP5.59
Rot. Bonds9

About N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide

N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (PubChem CID 19318152) has the molecular formula C21H23N5O2S4 and a molecular weight of 505.72 g/mol. Its IUPAC name is N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
PubChem CID19318152
Molecular FormulaC21H23N5O2S4
Molecular Weight505.72 g/mol
Exact Mass505.07
IUPAC NameN-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
SMILESCCSc1nsc(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccccc3OC)c2)n1
InChIInChI=1S/C21H23N5O2S4/c1-4-30-21-25-20(32-26-21)24-18(27)13(2)31-15-9-7-8-14(12-15)22-19(29)23-16-10-5-6-11-17(16)28-3/h5-13H,4H2,1-3H3,(H2,22,23,29)(H,24,25,26,27)
InChIKeyUDLPBGFYEDRATP-UHFFFAOYSA-N
XLogP5.59
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.72
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 19299190
N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
CID 19318044
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19318143
N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316839
N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316847
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316863
N-[(E)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19321194
2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide
CID 18912340
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 19318173
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenyl-N-pyridin-4-ylacetamide
CID 19318194
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 19316875
N-(2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316287

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The IUPAC name of N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (CID 19318152) is N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide is CCSc1nsc(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccccc3OC)c2)n1.
What is the InChIKey of N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The InChIKey is UDLPBGFYEDRATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S4/c1-4-30-21-25-20(32-26-21)24-18(27)13(2)31-15-9-7-8-14(12-15)22-19(29)23-16-10-5-6-11-17(16)28-3/h5-13H,4H2,1-3H3,(H2,22,23,29)(H,24,25,26,27).
What are the key properties of N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide has a molecular weight of 505.72 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 19318152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).