N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxybenzamide

C20H21N5O3S2 — CID 3659525

IUPACN-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nn2c(C)nnc2SCc2ccccc2)c1
InChIInChI=1S/C20H21N5O3S2/c1-13-22-23-20(30-12-14-7-5-4-6-8-14)25(13)24-19(29)21-18(26)15-9-16(27-2)11-17(10-15)28-3/h4-11H,12H2,1-3H3,(H2,21,24,26,29)
InChIKeyRIZDPKZOCLGKEA-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.15
Rot. Bonds7

About N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxybenzamide

N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxybenzamide (PubChem CID 3659525) has the molecular formula C20H21N5O3S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxybenzamide
PubChem CID3659525
Molecular FormulaC20H21N5O3S2
Molecular Weight443.55 g/mol
Exact Mass443.11
IUPAC NameN-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nn2c(C)nnc2SCc2ccccc2)c1
InChIInChI=1S/C20H21N5O3S2/c1-13-22-23-20(30-12-14-7-5-4-6-8-14)25(13)24-19(29)21-18(26)15-9-16(27-2)11-17(10-15)28-3/h4-11H,12H2,1-3H3,(H2,21,24,26,29)
InChIKeyRIZDPKZOCLGKEA-UHFFFAOYSA-N
XLogP3.15
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxybenzamide (CID 3659525) is N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(=S)Nn2c(C)nnc2SCc2ccccc2)c1.
What is the InChIKey of N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxybenzamide?
The InChIKey is RIZDPKZOCLGKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S2/c1-13-22-23-20(30-12-14-7-5-4-6-8-14)25(13)24-19(29)21-18(26)15-9-16(27-2)11-17(10-15)28-3/h4-11H,12H2,1-3H3,(H2,21,24,26,29).
What are the key properties of N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxybenzamide?
N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxybenzamide has a molecular weight of 443.55 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 3659525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).