N-[amino-(2-propan-2-yl-5-pyridin-2-ylphenyl)methylidene]methanethioamide

C16H17N3S — CID 129279585

IUPACN-[amino-(2-propan-2-yl-5-pyridin-2-ylphenyl)methylidene]methanethioamide
SMILESCC(C)c1ccc(-c2ccccn2)cc1/C(N)=N/C=S
InChIInChI=1S/C16H17N3S/c1-11(2)13-7-6-12(15-5-3-4-8-18-15)9-14(13)16(17)19-10-20/h3-11H,1-2H3,(H2,17,19,20)
InChIKeyJGMZGVRPZCJQAR-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.53
Rot. Bonds4

About N-[amino-(2-propan-2-yl-5-pyridin-2-ylphenyl)methylidene]methanethioamide

N-[amino-(2-propan-2-yl-5-pyridin-2-ylphenyl)methylidene]methanethioamide (PubChem CID 129279585) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-[amino-(2-propan-2-yl-5-pyridin-2-ylphenyl)methylidene]methanethioamide.

Molecular Properties

Compound NameN-[amino-(2-propan-2-yl-5-pyridin-2-ylphenyl)methylidene]methanethioamide
PubChem CID129279585
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC NameN-[amino-(2-propan-2-yl-5-pyridin-2-ylphenyl)methylidene]methanethioamide
SMILESCC(C)c1ccc(-c2ccccn2)cc1/C(N)=N/C=S
InChIInChI=1S/C16H17N3S/c1-11(2)13-7-6-12(15-5-3-4-8-18-15)9-14(13)16(17)19-10-20/h3-11H,1-2H3,(H2,17,19,20)
InChIKeyJGMZGVRPZCJQAR-UHFFFAOYSA-N
XLogP3.53
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[amino-(2-propan-2-yl-5-pyridin-2-ylphenyl)methylidene]methanethioamide?
The IUPAC name of N-[amino-(2-propan-2-yl-5-pyridin-2-ylphenyl)methylidene]methanethioamide (CID 129279585) is N-[amino-(2-propan-2-yl-5-pyridin-2-ylphenyl)methylidene]methanethioamide.
What is the SMILES notation for N-[amino-(2-propan-2-yl-5-pyridin-2-ylphenyl)methylidene]methanethioamide?
The canonical SMILES for N-[amino-(2-propan-2-yl-5-pyridin-2-ylphenyl)methylidene]methanethioamide is CC(C)c1ccc(-c2ccccn2)cc1/C(N)=N/C=S.
What is the InChIKey of N-[amino-(2-propan-2-yl-5-pyridin-2-ylphenyl)methylidene]methanethioamide?
The InChIKey is JGMZGVRPZCJQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S/c1-11(2)13-7-6-12(15-5-3-4-8-18-15)9-14(13)16(17)19-10-20/h3-11H,1-2H3,(H2,17,19,20).
What are the key properties of N-[amino-(2-propan-2-yl-5-pyridin-2-ylphenyl)methylidene]methanethioamide?
N-[amino-(2-propan-2-yl-5-pyridin-2-ylphenyl)methylidene]methanethioamide has a molecular weight of 283.40 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(2-propan-2-yl-5-pyridin-2-ylphenyl)methylidene]methanethioamide is sourced from PubChem (CID 129279585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).