S-[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine

C17H18N6S — CID 123513402

IUPACS-[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine
SMILESCN(c1ccc(N)cc1)c1ccnc(Nc2cccc(SN)c2)n1
InChIInChI=1S/C17H18N6S/c1-23(14-7-5-12(18)6-8-14)16-9-10-20-17(22-16)21-13-3-2-4-15(11-13)24-19/h2-11H,18-19H2,1H3,(H,20,21,22)
InChIKeyNNRLNIWFFYVZSV-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.54
Rot. Bonds5

About S-[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine

S-[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine (PubChem CID 123513402) has the molecular formula C17H18N6S and a molecular weight of 338.44 g/mol. Its IUPAC name is S-[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine
PubChem CID123513402
Molecular FormulaC17H18N6S
Molecular Weight338.44 g/mol
Exact Mass338.13
IUPAC NameS-[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine
SMILESCN(c1ccc(N)cc1)c1ccnc(Nc2cccc(SN)c2)n1
InChIInChI=1S/C17H18N6S/c1-23(14-7-5-12(18)6-8-14)16-9-10-20-17(22-16)21-13-3-2-4-15(11-13)24-19/h2-11H,18-19H2,1H3,(H,20,21,22)
InChIKeyNNRLNIWFFYVZSV-UHFFFAOYSA-N
XLogP3.54
TPSA93.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium
CID 144959182
4-N-(4-aminophenyl)-4-N-methyl-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 123582073
1-[3-[[2-(3-aminosulfanylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 142273204
2-N-(3,4-dimethylphenyl)-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112902020
4-N-(4-aminophenyl)-2-N-[3-(dimethylaminosulfanyl)phenyl]-4-N-methylpyrimidin-1-ium-2,4-diamine
CID 144959180
3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 10270685
4-N-methyl-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112902093
methyl 4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902069
N-[4-[[4-(N-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112902066
S-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine
CID 170970796
1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea
CID 134296115
4-N-methyl-4-N-phenyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112902075

Frequently Asked Questions

What is the IUPAC name of S-[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine?
The IUPAC name of S-[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine (CID 123513402) is S-[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine?
The canonical SMILES for S-[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine is CN(c1ccc(N)cc1)c1ccnc(Nc2cccc(SN)c2)n1.
What is the InChIKey of S-[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine?
The InChIKey is NNRLNIWFFYVZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6S/c1-23(14-7-5-12(18)6-8-14)16-9-10-20-17(22-16)21-13-3-2-4-15(11-13)24-19/h2-11H,18-19H2,1H3,(H,20,21,22).
What are the key properties of S-[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine?
S-[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine has a molecular weight of 338.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine is sourced from PubChem (CID 123513402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).