N-[(Z)-[amino-(4-methyl-2-pyridinyl)methylidene]amino]pyrrolidine-1-carbothioamide

C12H17N5S — CID 73212740

IUPACN-[(Z)-[amino-(4-methyl-2-pyridinyl)methylidene]amino]pyrrolidine-1-carbothioamide
SMILESCc1ccnc(/C(N)=N/NC(=S)N2CCCC2)c1
InChIInChI=1S/C12H17N5S/c1-9-4-5-14-10(8-9)11(13)15-16-12(18)17-6-2-3-7-17/h4-5,8H,2-3,6-7H2,1H3,(H2,13,15)(H,16,18)
InChIKeyKAFGQVQQSQQYRJ-UHFFFAOYSA-N
MW263.37 g/mol
LogP0.98
Rot. Bonds2

About N-[(Z)-[amino-(4-methyl-2-pyridinyl)methylidene]amino]pyrrolidine-1-carbothioamide

N-[(Z)-[amino-(4-methyl-2-pyridinyl)methylidene]amino]pyrrolidine-1-carbothioamide (PubChem CID 73212740) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is N-[(Z)-[amino-(4-methyl-2-pyridinyl)methylidene]amino]pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-[amino-(4-methyl-2-pyridinyl)methylidene]amino]pyrrolidine-1-carbothioamide
PubChem CID73212740
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC NameN-[(Z)-[amino-(4-methyl-2-pyridinyl)methylidene]amino]pyrrolidine-1-carbothioamide
SMILESCc1ccnc(/C(N)=N/NC(=S)N2CCCC2)c1
InChIInChI=1S/C12H17N5S/c1-9-4-5-14-10(8-9)11(13)15-16-12(18)17-6-2-3-7-17/h4-5,8H,2-3,6-7H2,1H3,(H2,13,15)(H,16,18)
InChIKeyKAFGQVQQSQQYRJ-UHFFFAOYSA-N
XLogP0.98
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide
CID 6810515
gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide
CID 50910578
N-[(Z)-[amino-(6-methoxypyrazin-2-yl)methylidene]amino]pyrrolidine-1-carbothioamide
CID 170856146
N-(1-pyridin-2-ylethylideneamino)azetidine-1-carbothioamide
CID 3003931
N-[(E)-1-pyrimidin-2-ylethylideneamino]pyrrolidine-1-carbothioamide
CID 5371251
CID 50935686
CID 50935686
N-[(E)-1-(3-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide
CID 122463077
N-[(Z)-1-pyridazin-3-ylethylideneamino]azepane-1-carbothioamide
CID 6400886
4-methyl-N'-propan-2-ylpyridine-2-carboximidamide
CID 63839801
N-[(E)-[amino-(6-phenylmethoxypyrazin-2-yl)methylidene]amino]azepane-1-carbothioamide
CID 10452621
1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide
CID 101026820
4-methyl-N'-propylpyridine-2-carboximidamide
CID 63839800

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[amino-(4-methyl-2-pyridinyl)methylidene]amino]pyrrolidine-1-carbothioamide?
The IUPAC name of N-[(Z)-[amino-(4-methyl-2-pyridinyl)methylidene]amino]pyrrolidine-1-carbothioamide (CID 73212740) is N-[(Z)-[amino-(4-methyl-2-pyridinyl)methylidene]amino]pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-[amino-(4-methyl-2-pyridinyl)methylidene]amino]pyrrolidine-1-carbothioamide?
The canonical SMILES for N-[(Z)-[amino-(4-methyl-2-pyridinyl)methylidene]amino]pyrrolidine-1-carbothioamide is Cc1ccnc(/C(N)=N/NC(=S)N2CCCC2)c1.
What is the InChIKey of N-[(Z)-[amino-(4-methyl-2-pyridinyl)methylidene]amino]pyrrolidine-1-carbothioamide?
The InChIKey is KAFGQVQQSQQYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S/c1-9-4-5-14-10(8-9)11(13)15-16-12(18)17-6-2-3-7-17/h4-5,8H,2-3,6-7H2,1H3,(H2,13,15)(H,16,18).
What are the key properties of N-[(Z)-[amino-(4-methyl-2-pyridinyl)methylidene]amino]pyrrolidine-1-carbothioamide?
N-[(Z)-[amino-(4-methyl-2-pyridinyl)methylidene]amino]pyrrolidine-1-carbothioamide has a molecular weight of 263.37 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[amino-(4-methyl-2-pyridinyl)methylidene]amino]pyrrolidine-1-carbothioamide is sourced from PubChem (CID 73212740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).