2-cyanoethyl N-[(5-methyl-1-phenylpyrazol-4-yl)methyl]carbamodithioate

C15H16N4S2 — CID 54575945

IUPAC2-cyanoethyl N-[(5-methyl-1-phenylpyrazol-4-yl)methyl]carbamodithioate
SMILESCc1c(CNC(=S)SCCC#N)cnn1-c1ccccc1
InChIInChI=1S/C15H16N4S2/c1-12-13(10-17-15(20)21-9-5-8-16)11-18-19(12)14-6-3-2-4-7-14/h2-4,6-7,11H,5,9-10H2,1H3,(H,17,20)
InChIKeyVQSBJVLQIVAYCS-UHFFFAOYSA-N
MW316.46 g/mol
LogP3.20
Rot. Bonds5

About 2-cyanoethyl N-[(5-methyl-1-phenylpyrazol-4-yl)methyl]carbamodithioate

2-cyanoethyl N-[(5-methyl-1-phenylpyrazol-4-yl)methyl]carbamodithioate (PubChem CID 54575945) has the molecular formula C15H16N4S2 and a molecular weight of 316.46 g/mol. Its IUPAC name is 2-cyanoethyl N-[(5-methyl-1-phenylpyrazol-4-yl)methyl]carbamodithioate.

Molecular Properties

Compound Name2-cyanoethyl N-[(5-methyl-1-phenylpyrazol-4-yl)methyl]carbamodithioate
PubChem CID54575945
Molecular FormulaC15H16N4S2
Molecular Weight316.46 g/mol
Exact Mass316.08
IUPAC Name2-cyanoethyl N-[(5-methyl-1-phenylpyrazol-4-yl)methyl]carbamodithioate
SMILESCc1c(CNC(=S)SCCC#N)cnn1-c1ccccc1
InChIInChI=1S/C15H16N4S2/c1-12-13(10-17-15(20)21-9-5-8-16)11-18-19(12)14-6-3-2-4-7-14/h2-4,6-7,11H,5,9-10H2,1H3,(H,17,20)
InChIKeyVQSBJVLQIVAYCS-UHFFFAOYSA-N
XLogP3.20
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl N-[(5-methyl-1-phenylpyrazol-4-yl)methyl]carbamodithioate?
The IUPAC name of 2-cyanoethyl N-[(5-methyl-1-phenylpyrazol-4-yl)methyl]carbamodithioate (CID 54575945) is 2-cyanoethyl N-[(5-methyl-1-phenylpyrazol-4-yl)methyl]carbamodithioate.
What is the SMILES notation for 2-cyanoethyl N-[(5-methyl-1-phenylpyrazol-4-yl)methyl]carbamodithioate?
The canonical SMILES for 2-cyanoethyl N-[(5-methyl-1-phenylpyrazol-4-yl)methyl]carbamodithioate is Cc1c(CNC(=S)SCCC#N)cnn1-c1ccccc1.
What is the InChIKey of 2-cyanoethyl N-[(5-methyl-1-phenylpyrazol-4-yl)methyl]carbamodithioate?
The InChIKey is VQSBJVLQIVAYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S2/c1-12-13(10-17-15(20)21-9-5-8-16)11-18-19(12)14-6-3-2-4-7-14/h2-4,6-7,11H,5,9-10H2,1H3,(H,17,20).
What are the key properties of 2-cyanoethyl N-[(5-methyl-1-phenylpyrazol-4-yl)methyl]carbamodithioate?
2-cyanoethyl N-[(5-methyl-1-phenylpyrazol-4-yl)methyl]carbamodithioate has a molecular weight of 316.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl N-[(5-methyl-1-phenylpyrazol-4-yl)methyl]carbamodithioate is sourced from PubChem (CID 54575945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).