1-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea

C20H24N6O2S — CID 9086734

IUPAC1-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)NC(=O)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C20H24N6O2S/c1-25(20(29)21-12-5-13-28-2)23-19(27)16-10-8-15(9-11-16)14-26-18-7-4-3-6-17(18)22-24-26/h3-4,6-11H,5,12-14H2,1-2H3,(H,21,29)(H,23,27)
InChIKeyQPMSVRBXXLMUJW-UHFFFAOYSA-N
MW412.52 g/mol
LogP1.97
Rot. Bonds7

About 1-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea

1-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea (PubChem CID 9086734) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
PubChem CID9086734
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name1-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)NC(=O)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C20H24N6O2S/c1-25(20(29)21-12-5-13-28-2)23-19(27)16-10-8-15(9-11-16)14-26-18-7-4-3-6-17(18)22-24-26/h3-4,6-11H,5,12-14H2,1-2H3,(H,21,29)(H,23,27)
InChIKeyQPMSVRBXXLMUJW-UHFFFAOYSA-N
XLogP1.97
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 35523277
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4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide
CID 36907384
methyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate
CID 9085092
4-(benzotriazol-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]benzamide
CID 9088195
4-(benzotriazol-1-ylmethyl)-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 17469934
4-(benzotriazol-1-ylmethyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 43060750
4-(benzotriazol-1-ylmethyl)-N-[2-(4-methoxyphenoxy)ethyl]-N-methylbenzamide
CID 17406064
4-(benzotriazol-1-ylmethyl)-N-(2-methylphenyl)benzamide
CID 8872279
4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide
CID 46455109
4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide
CID 51883561
[4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium
CID 8948581

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
The IUPAC name of 1-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea (CID 9086734) is 1-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea.
What is the SMILES notation for 1-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
The canonical SMILES for 1-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea is COCCCNC(=S)N(C)NC(=O)c1ccc(Cn2nnc3ccccc32)cc1.
What is the InChIKey of 1-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
The InChIKey is QPMSVRBXXLMUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-25(20(29)21-12-5-13-28-2)23-19(27)16-10-8-15(9-11-16)14-26-18-7-4-3-6-17(18)22-24-26/h3-4,6-11H,5,12-14H2,1-2H3,(H,21,29)(H,23,27).
What are the key properties of 1-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
1-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea has a molecular weight of 412.52 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea is sourced from PubChem (CID 9086734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).