3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide

C17H17N7OS — CID 156701044

IUPAC3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCC(c1ncnn1-c1ncccn1)N(C)C(=O)c1cccc(NC=S)c1
InChIInChI=1S/C17H17N7OS/c1-12(15-20-10-22-24(15)17-18-7-4-8-19-17)23(2)16(25)13-5-3-6-14(9-13)21-11-26/h3-12H,1-2H3,(H,21,26)
InChIKeyFKUDGOUFFXTIGX-UHFFFAOYSA-N
MW367.44 g/mol
LogP2.26
Rot. Bonds6

About 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide

3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 156701044) has the molecular formula C17H17N7OS and a molecular weight of 367.44 g/mol. Its IUPAC name is 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID156701044
Molecular FormulaC17H17N7OS
Molecular Weight367.44 g/mol
Exact Mass367.12
IUPAC Name3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCC(c1ncnn1-c1ncccn1)N(C)C(=O)c1cccc(NC=S)c1
InChIInChI=1S/C17H17N7OS/c1-12(15-20-10-22-24(15)17-18-7-4-8-19-17)23(2)16(25)13-5-3-6-14(9-13)21-11-26/h3-12H,1-2H3,(H,21,26)
InChIKeyFKUDGOUFFXTIGX-UHFFFAOYSA-N
XLogP2.26
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 156701045
3-cyano-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 135185436
N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-[2-(trifluoromethyl)cyclopropyl]benzamide
CID 146289542
1-(3,4-dicyanophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221938
N-ethyl-N-methyl-3-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 146144959
N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3-(thiophen-2-ylmethylamino)benzamide
CID 50982275
[3-chloro-5-[[methyl-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]amino]carbamoyl]phenyl] trifluoromethanesulfonate
CID 169241875
1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409319
1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409301
3-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 146197535
N-(cyclopropylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3-(1,1,2,2-tetrafluoroethoxy)-5-(trifluoromethyl)benzamide
CID 156700711
3-(benzenesulfonamido)-5-chloro-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 146788195

Frequently Asked Questions

What is the IUPAC name of 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 156701044) is 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide is CC(c1ncnn1-c1ncccn1)N(C)C(=O)c1cccc(NC=S)c1.
What is the InChIKey of 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is FKUDGOUFFXTIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7OS/c1-12(15-20-10-22-24(15)17-18-7-4-8-19-17)23(2)16(25)13-5-3-6-14(9-13)21-11-26/h3-12H,1-2H3,(H,21,26).
What are the key properties of 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide?
3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 367.44 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 156701044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).