1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea

C17H18N6O2S — CID 8618020

IUPAC1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)NNC(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C17H18N6O2S/c1-2-25-13-9-7-12(8-10-13)18-17(26)21-20-16(24)11-23-15-6-4-3-5-14(15)19-22-23/h3-10H,2,11H2,1H3,(H,20,24)(H2,18,21,26)
InChIKeyIFBYFCQNWJRYGN-UHFFFAOYSA-N
MW370.44 g/mol
LogP1.85
Rot. Bonds5

About 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea

1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea (PubChem CID 8618020) has the molecular formula C17H18N6O2S and a molecular weight of 370.44 g/mol. Its IUPAC name is 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea
PubChem CID8618020
Molecular FormulaC17H18N6O2S
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC Name1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)NNC(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C17H18N6O2S/c1-2-25-13-9-7-12(8-10-13)18-17(26)21-20-16(24)11-23-15-6-4-3-5-14(15)19-22-23/h3-10H,2,11H2,1H3,(H,20,24)(H2,18,21,26)
InChIKeyIFBYFCQNWJRYGN-UHFFFAOYSA-N
XLogP1.85
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-phenylthiourea
CID 848903
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea
CID 990282
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 8618042
1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
CID 2831126
(4-acetamidophenyl) 2-(benzotriazol-1-yl)acetate
CID 51189087
methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
CID 645249
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea
CID 8627449
4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoic acid
CID 855546
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8627557
2-(benzotriazol-1-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 46461924
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
2-(benzotriazol-1-yl)-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 857306

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea?
The IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea (CID 8618020) is 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)NNC(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea?
The InChIKey is IFBYFCQNWJRYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2S/c1-2-25-13-9-7-12(8-10-13)18-17(26)21-20-16(24)11-23-15-6-4-3-5-14(15)19-22-23/h3-10H,2,11H2,1H3,(H,20,24)(H2,18,21,26).
What are the key properties of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea?
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea has a molecular weight of 370.44 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 8618020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).