5-isocyano-2-methylsulfanyl-N-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-amine

C13H10N8S — CID 168846052

IUPAC5-isocyano-2-methylsulfanyl-N-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-amine
SMILES[C-]#[N+]c1cnc(SC)nc1Nc1ccccc1-c1nn[nH]n1
InChIInChI=1S/C13H10N8S/c1-14-10-7-15-13(22-2)17-12(10)16-9-6-4-3-5-8(9)11-18-20-21-19-11/h3-7H,2H3,(H,15,16,17)(H,18,19,20,21)
InChIKeyIMZQGCLJKJXSLO-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.67
Rot. Bonds4

About 5-isocyano-2-methylsulfanyl-N-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-amine

5-isocyano-2-methylsulfanyl-N-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-amine (PubChem CID 168846052) has the molecular formula C13H10N8S and a molecular weight of 310.35 g/mol. Its IUPAC name is 5-isocyano-2-methylsulfanyl-N-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-isocyano-2-methylsulfanyl-N-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-amine
PubChem CID168846052
Molecular FormulaC13H10N8S
Molecular Weight310.35 g/mol
Exact Mass310.07
IUPAC Name5-isocyano-2-methylsulfanyl-N-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-amine
SMILES[C-]#[N+]c1cnc(SC)nc1Nc1ccccc1-c1nn[nH]n1
InChIInChI=1S/C13H10N8S/c1-14-10-7-15-13(22-2)17-12(10)16-9-6-4-3-5-8(9)11-18-20-21-19-11/h3-7H,2H3,(H,15,16,17)(H,18,19,20,21)
InChIKeyIMZQGCLJKJXSLO-UHFFFAOYSA-N
XLogP2.67
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-isocyano-2-methylsulfanyl-N-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)aniline
CID 135372809
N-(2-chlorophenyl)-2-(2H-tetrazol-5-yl)aniline
CID 125465363
N-(4-chlorophenyl)-2-(2H-tetrazol-5-yl)aniline
CID 125465468
4-(2-chloroanilino)-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 28905557
ethane;5-(2-methylphenyl)-2H-tetrazole
CID 91346889
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
N-(2-chloro-3-methoxyphenyl)-5-(chloromethyl)-2-methylsulfanylpyrimidin-4-amine
CID 178145775
6-(2-methylnaphthalen-1-yl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 170313898
2-pentoxy-N-[2-(2H-tetrazol-5-yl)phenyl]acetamide
CID 126830336
(3R)-3,5,5-trimethyl-N-[2-(2H-tetrazol-5-yl)phenyl]hexanamide
CID 95246521
(4-anilino-2-methylsulfanylpyrimidin-5-yl)methanol
CID 10681947
2-phenyl-4-[2-(2H-tetrazol-5-yl)phenyl]-1,3,5-triazine
CID 173146131

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-2-methylsulfanyl-N-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 5-isocyano-2-methylsulfanyl-N-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-amine (CID 168846052) is 5-isocyano-2-methylsulfanyl-N-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 5-isocyano-2-methylsulfanyl-N-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 5-isocyano-2-methylsulfanyl-N-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-amine is [C-]#[N+]c1cnc(SC)nc1Nc1ccccc1-c1nn[nH]n1.
What is the InChIKey of 5-isocyano-2-methylsulfanyl-N-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-amine?
The InChIKey is IMZQGCLJKJXSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N8S/c1-14-10-7-15-13(22-2)17-12(10)16-9-6-4-3-5-8(9)11-18-20-21-19-11/h3-7H,2H3,(H,15,16,17)(H,18,19,20,21).
What are the key properties of 5-isocyano-2-methylsulfanyl-N-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-amine?
5-isocyano-2-methylsulfanyl-N-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-amine has a molecular weight of 310.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-2-methylsulfanyl-N-[2-(2H-tetrazol-5-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 168846052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).