N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]propanamide

C18H19N5O2S — CID 1224388

IUPACN-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)CC)cc3n2)cc1
InChIInChI=1S/C18H19N5O2S/c1-3-17(24)20-18(26)19-12-5-10-15-16(11-12)22-23(21-15)13-6-8-14(9-7-13)25-4-2/h5-11H,3-4H2,1-2H3,(H2,19,20,24,26)
InChIKeyNPLBKSILDVCDQC-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.04
Rot. Bonds5

About N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]propanamide

N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]propanamide (PubChem CID 1224388) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
PubChem CID1224388
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC NameN-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
SMILESCCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)CC)cc3n2)cc1
InChIInChI=1S/C18H19N5O2S/c1-3-17(24)20-18(26)19-12-5-10-15-16(11-12)22-23(21-15)13-6-8-14(9-7-13)25-4-2/h5-11H,3-4H2,1-2H3,(H2,19,20,24,26)
InChIKeyNPLBKSILDVCDQC-UHFFFAOYSA-N
XLogP3.04
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-amine
CID 721106
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]propanamide
CID 876205
N-2,1,3-benzothiadiazol-5-yl-N'-(4-methoxyphenyl)thiourea
CID 753169
N-2,1,3-benzothiadiazol-5-yl-N'-(4-ethoxyphenyl)urea
CID 753202
1-Benzo[1,2,5]thiadiazol-5-yl-3-(4-methoxy-phenyl)-urea
CID 753204
N-[2-(4-methoxyphenyl)-5-benzotriazolyl]butanamide
CID 759619
N-2,1,3-benzothiadiazol-5-yl-N'-(4-ethoxyphenyl)thiourea
CID 804043
N-(4-ethoxyphenyl)-N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea
CID 893343
(E)-3-(furan-2-yl)-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide
CID 1343565
N-[2-(4-ethoxyphenyl)-2H-benzotriazol-5-yl]-2-phenoxyacetamide
CID 1367050
N-[2-(4-ethoxyphenyl)-2H-benzotriazol-5-yl]-2-phenylacetamide
CID 1372492
2-(4-methoxyphenoxy)-N-[2-(4-methoxyphenyl)-2H-benzotriazol-5-yl]acetamide
CID 1494242

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]propanamide?
The IUPAC name of N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]propanamide (CID 1224388) is N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]propanamide.
What is the SMILES notation for N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]propanamide?
The canonical SMILES for N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]propanamide is CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)CC)cc3n2)cc1.
What is the InChIKey of N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]propanamide?
The InChIKey is NPLBKSILDVCDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-3-17(24)20-18(26)19-12-5-10-15-16(11-12)22-23(21-15)13-6-8-14(9-7-13)25-4-2/h5-11H,3-4H2,1-2H3,(H2,19,20,24,26).
What are the key properties of N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]propanamide?
N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]propanamide has a molecular weight of 369.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]propanamide is sourced from PubChem (CID 1224388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).