dimethyl-[3-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamothioyl]amino]propyl]azanium

C17H27N6S+ — CID 9098357

IUPACdimethyl-[3-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamothioyl]amino]propyl]azanium
SMILESC[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=S)NCCC[NH+](C)C
InChIInChI=1S/C17H26N6S/c1-14(22(4)17(24)19-10-5-11-21(2)3)15-6-8-16(9-7-15)23-13-18-12-20-23/h6-9,12-14H,5,10-11H2,1-4H3,(H,19,24)/p+1/t14-/m1/s1
InChIKeyLFJGGKIQJBYOPW-CQSZACIVSA-O
MW347.51 g/mol
LogP0.67
Rot. Bonds7

About dimethyl-[3-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamothioyl]amino]propyl]azanium

dimethyl-[3-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamothioyl]amino]propyl]azanium (PubChem CID 9098357) has the molecular formula C17H27N6S+ and a molecular weight of 347.51 g/mol. Its IUPAC name is dimethyl-[3-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamothioyl]amino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamothioyl]amino]propyl]azanium
PubChem CID9098357
Molecular FormulaC17H27N6S+
Molecular Weight347.51 g/mol
Exact Mass347.20
IUPAC Namedimethyl-[3-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamothioyl]amino]propyl]azanium
SMILESC[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=S)NCCC[NH+](C)C
InChIInChI=1S/C17H26N6S/c1-14(22(4)17(24)19-10-5-11-21(2)3)15-6-8-16(9-7-15)23-13-18-12-20-23/h6-9,12-14H,5,10-11H2,1-4H3,(H,19,24)/p+1/t14-/m1/s1
InChIKeyLFJGGKIQJBYOPW-CQSZACIVSA-O
XLogP0.67
TPSA50.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiourea
CID 9098369
4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 94174421
1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 56509528
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
2-[acetyl(methyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94092125
methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate
CID 9471114
4-bromo-N-[2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]benzamide
CID 112795514
4-N-methyl-4-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46613787
N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclobutanecarboxamide
CID 8820417
4-(cyclohexylcarbamoylamino)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 30751994
3-[[dimethyl(phenyl)silyl]methyl]-1-methyl-1-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 124852726
3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 51325866

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamothioyl]amino]propyl]azanium?
The IUPAC name of dimethyl-[3-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamothioyl]amino]propyl]azanium (CID 9098357) is dimethyl-[3-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamothioyl]amino]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamothioyl]amino]propyl]azanium?
The canonical SMILES for dimethyl-[3-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamothioyl]amino]propyl]azanium is C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=S)NCCC[NH+](C)C.
What is the InChIKey of dimethyl-[3-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamothioyl]amino]propyl]azanium?
The InChIKey is LFJGGKIQJBYOPW-CQSZACIVSA-O. The full InChI is InChI=1S/C17H26N6S/c1-14(22(4)17(24)19-10-5-11-21(2)3)15-6-8-16(9-7-15)23-13-18-12-20-23/h6-9,12-14H,5,10-11H2,1-4H3,(H,19,24)/p+1/t14-/m1/s1.
What are the key properties of dimethyl-[3-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamothioyl]amino]propyl]azanium?
dimethyl-[3-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamothioyl]amino]propyl]azanium has a molecular weight of 347.51 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamothioyl]amino]propyl]azanium is sourced from PubChem (CID 9098357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).