S-[4-[[1-(2,2-diethoxyethyl)triazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

C18H25N5O4S — CID 56544141

IUPACS-[4-[[1-(2,2-diethoxyethyl)triazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCCOC(Cn1cc(C(=O)Nc2ccc(SC(=O)N(C)C)cc2)nn1)OCC
InChIInChI=1S/C18H25N5O4S/c1-5-26-16(27-6-2)12-23-11-15(20-21-23)17(24)19-13-7-9-14(10-8-13)28-18(25)22(3)4/h7-11,16H,5-6,12H2,1-4H3,(H,19,24)
InChIKeyRANWNPPBFPSZEY-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.70
Rot. Bonds9

About S-[4-[[1-(2,2-diethoxyethyl)triazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[1-(2,2-diethoxyethyl)triazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56544141) has the molecular formula C18H25N5O4S and a molecular weight of 407.50 g/mol. Its IUPAC name is S-[4-[[1-(2,2-diethoxyethyl)triazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[1-(2,2-diethoxyethyl)triazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56544141
Molecular FormulaC18H25N5O4S
Molecular Weight407.50 g/mol
Exact Mass407.16
IUPAC NameS-[4-[[1-(2,2-diethoxyethyl)triazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCCOC(Cn1cc(C(=O)Nc2ccc(SC(=O)N(C)C)cc2)nn1)OCC
InChIInChI=1S/C18H25N5O4S/c1-5-26-16(27-6-2)12-23-11-15(20-21-23)17(24)19-13-7-9-14(10-8-13)28-18(25)22(3)4/h7-11,16H,5-6,12H2,1-4H3,(H,19,24)
InChIKeyRANWNPPBFPSZEY-UHFFFAOYSA-N
XLogP2.70
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-diethoxyethyl)-N-[1-(1,3-thiazol-2-yl)pyrazol-4-yl]triazole-4-carboxamide
CID 71909020
1-(2,2-diethoxyethyl)-N-(2-phenylethyl)triazole-4-carboxamide
CID 47089082
1-(2,2-diethoxyethyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
CID 51129702
2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288941
1-(2,2-diethoxyethyl)-N-[2-(3-methoxyphenoxy)ethyl]triazole-4-carboxamide
CID 47089114
1-(2,2-diethoxyethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]triazole-4-carboxamide
CID 51101279
S-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56529461
1-(2,2-diethoxyethyl)-4-phenyltriazole
CID 134693344
S-[4-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56532930
2-[4-[(4-cyanophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66291029
1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-N-(4-methylphenyl)triazole-4-carboxamide
CID 53180147
1-[2-(dimethylamino)-2-oxoethyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
CID 47780397

Frequently Asked Questions

What is the IUPAC name of S-[4-[[1-(2,2-diethoxyethyl)triazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[1-(2,2-diethoxyethyl)triazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56544141) is S-[4-[[1-(2,2-diethoxyethyl)triazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[1-(2,2-diethoxyethyl)triazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[1-(2,2-diethoxyethyl)triazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is CCOC(Cn1cc(C(=O)Nc2ccc(SC(=O)N(C)C)cc2)nn1)OCC.
What is the InChIKey of S-[4-[[1-(2,2-diethoxyethyl)triazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is RANWNPPBFPSZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4S/c1-5-26-16(27-6-2)12-23-11-15(20-21-23)17(24)19-13-7-9-14(10-8-13)28-18(25)22(3)4/h7-11,16H,5-6,12H2,1-4H3,(H,19,24).
What are the key properties of S-[4-[[1-(2,2-diethoxyethyl)triazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[1-(2,2-diethoxyethyl)triazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 407.50 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[1-(2,2-diethoxyethyl)triazole-4-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56544141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).