1-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(4-ethylphenyl)urea

C19H20N4O2S2 — CID 27522356

IUPAC1-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)NNC(=O)[C@@H](C)Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H20N4O2S2/c1-3-13-8-10-14(11-9-13)20-18(25)23-22-17(24)12(2)26-19-21-15-6-4-5-7-16(15)27-19/h4-12H,3H2,1-2H3,(H,22,24)(H2,20,23,25)/t12-/m1/s1
InChIKeyGSWSKMDZZSKTGS-GFCCVEGCSA-N
MW400.53 g/mol
LogP4.19
Rot. Bonds5

About 1-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(4-ethylphenyl)urea

1-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(4-ethylphenyl)urea (PubChem CID 27522356) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(4-ethylphenyl)urea.

Molecular Properties

Compound Name1-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(4-ethylphenyl)urea
PubChem CID27522356
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name1-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)NNC(=O)[C@@H](C)Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H20N4O2S2/c1-3-13-8-10-14(11-9-13)20-18(25)23-22-17(24)12(2)26-19-21-15-6-4-5-7-16(15)27-19/h4-12H,3H2,1-2H3,(H,22,24)(H2,20,23,25)/t12-/m1/s1
InChIKeyGSWSKMDZZSKTGS-GFCCVEGCSA-N
XLogP4.19
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
CID 7865177
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 7865333
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
1-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)urea
CID 46267438
N'-[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]-2-hydroxybenzohydrazide
CID 97249038
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-chlorophenyl)methyl]propanamide
CID 46620393
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-2-phenylpropyl]propanamide
CID 7756809
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 2621017
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 41093130
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dibromo-4-methylphenyl)propanamide
CID 41093129
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
ethyl 2-[[(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 7248184

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(4-ethylphenyl)urea?
The IUPAC name of 1-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(4-ethylphenyl)urea (CID 27522356) is 1-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(4-ethylphenyl)urea.
What is the SMILES notation for 1-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(4-ethylphenyl)urea?
The canonical SMILES for 1-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(4-ethylphenyl)urea is CCc1ccc(NC(=O)NNC(=O)[C@@H](C)Sc2nc3ccccc3s2)cc1.
What is the InChIKey of 1-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(4-ethylphenyl)urea?
The InChIKey is GSWSKMDZZSKTGS-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-3-13-8-10-14(11-9-13)20-18(25)23-22-17(24)12(2)26-19-21-15-6-4-5-7-16(15)27-19/h4-12H,3H2,1-2H3,(H,22,24)(H2,20,23,25)/t12-/m1/s1.
What are the key properties of 1-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(4-ethylphenyl)urea?
1-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(4-ethylphenyl)urea has a molecular weight of 400.53 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoyl]amino]-3-(4-ethylphenyl)urea is sourced from PubChem (CID 27522356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).