carbamothioic S-acid;2-cyanoethyl-[(4,6-dimethyl-3-pyridinyl)methyl]carbamothioic S-acid

C13H18N4O2S2 — CID 89413667

IUPACcarbamothioic S-acid;2-cyanoethyl-[(4,6-dimethyl-3-pyridinyl)methyl]carbamothioic S-acid
SMILESCc1cc(C)c(CN(CCC#N)C(=O)S)cn1.NC(=O)S
InChIInChI=1S/C12H15N3OS.CH3NOS/c1-9-6-10(2)14-7-11(9)8-15(12(16)17)5-3-4-13;2-1(3)4/h6-7H,3,5,8H2,1-2H3,(H,16,17);(H3,2,3,4)
InChIKeyXZVLHZZXWWRMDB-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.46
Rot. Bonds4

About carbamothioic S-acid;2-cyanoethyl-[(4,6-dimethyl-3-pyridinyl)methyl]carbamothioic S-acid

carbamothioic S-acid;2-cyanoethyl-[(4,6-dimethyl-3-pyridinyl)methyl]carbamothioic S-acid (PubChem CID 89413667) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is carbamothioic S-acid;2-cyanoethyl-[(4,6-dimethyl-3-pyridinyl)methyl]carbamothioic S-acid.

Molecular Properties

Compound Namecarbamothioic S-acid;2-cyanoethyl-[(4,6-dimethyl-3-pyridinyl)methyl]carbamothioic S-acid
PubChem CID89413667
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Namecarbamothioic S-acid;2-cyanoethyl-[(4,6-dimethyl-3-pyridinyl)methyl]carbamothioic S-acid
SMILESCc1cc(C)c(CN(CCC#N)C(=O)S)cn1.NC(=O)S
InChIInChI=1S/C12H15N3OS.CH3NOS/c1-9-6-10(2)14-7-11(9)8-15(12(16)17)5-3-4-13;2-1(3)4/h6-7H,3,5,8H2,1-2H3,(H,16,17);(H3,2,3,4)
InChIKeyXZVLHZZXWWRMDB-UHFFFAOYSA-N
XLogP2.46
TPSA100.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4,6-dimethyl-3-pyridinyl)-N,N-dimethylacetamide
CID 142686541
4-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-6-methylpyridine-3-carboxamide
CID 81227229
2-(dimethylamino)-N-[(4,6-dimethyl-3-pyridinyl)methyl]propanamide
CID 119059769
N-(2-cyanoethyl)-4-hydrazinyl-6-methyl-N-propan-2-ylpyridine-3-carboxamide
CID 81256489
3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile
CID 115230986
3-bromo-N-[(4,6-dimethyl-3-pyridinyl)methyl]prop-2-ynamide
CID 130944215
4-[2-cyanoethyl(cyclopropyl)amino]-6-methylpyridine-3-carboxylic acid
CID 81244340
5-amino-N-(2-cyanoethyl)-2-methyl-N-(2-methylpropyl)pyridine-3-carboxamide
CID 61114721
N,N-bis(2-cyanoethyl)-2,4-dimethylbenzamide
CID 51180457
5-amino-2-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-4-carboxamide
CID 114090352
5-amino-N-(2-cyanoethyl)-N-ethyl-2,4-dimethylbenzamide
CID 102705262
5-amino-N-(2-cyanoethyl)-N-ethylpyrazine-2-carboxamide
CID 107375045

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;2-cyanoethyl-[(4,6-dimethyl-3-pyridinyl)methyl]carbamothioic S-acid?
The IUPAC name of carbamothioic S-acid;2-cyanoethyl-[(4,6-dimethyl-3-pyridinyl)methyl]carbamothioic S-acid (CID 89413667) is carbamothioic S-acid;2-cyanoethyl-[(4,6-dimethyl-3-pyridinyl)methyl]carbamothioic S-acid.
What is the SMILES notation for carbamothioic S-acid;2-cyanoethyl-[(4,6-dimethyl-3-pyridinyl)methyl]carbamothioic S-acid?
The canonical SMILES for carbamothioic S-acid;2-cyanoethyl-[(4,6-dimethyl-3-pyridinyl)methyl]carbamothioic S-acid is Cc1cc(C)c(CN(CCC#N)C(=O)S)cn1.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;2-cyanoethyl-[(4,6-dimethyl-3-pyridinyl)methyl]carbamothioic S-acid?
The InChIKey is XZVLHZZXWWRMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS.CH3NOS/c1-9-6-10(2)14-7-11(9)8-15(12(16)17)5-3-4-13;2-1(3)4/h6-7H,3,5,8H2,1-2H3,(H,16,17);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;2-cyanoethyl-[(4,6-dimethyl-3-pyridinyl)methyl]carbamothioic S-acid?
carbamothioic S-acid;2-cyanoethyl-[(4,6-dimethyl-3-pyridinyl)methyl]carbamothioic S-acid has a molecular weight of 326.45 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;2-cyanoethyl-[(4,6-dimethyl-3-pyridinyl)methyl]carbamothioic S-acid is sourced from PubChem (CID 89413667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).