S-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine

C17H14N6S — CID 170970796

IUPACS-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine
SMILESNSc1cccc(Nc2nccc(-c3ccc4nc[nH]c4c3)n2)c1
InChIInChI=1S/C17H14N6S/c18-24-13-3-1-2-12(9-13)22-17-19-7-6-14(23-17)11-4-5-15-16(8-11)21-10-20-15/h1-10H,18H2,(H,20,21)(H,19,22,23)
InChIKeyPBXORKBWRZUIQH-UHFFFAOYSA-N
MW334.41 g/mol
LogP3.73
Rot. Bonds4

About S-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine

S-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine (PubChem CID 170970796) has the molecular formula C17H14N6S and a molecular weight of 334.41 g/mol. Its IUPAC name is S-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine
PubChem CID170970796
Molecular FormulaC17H14N6S
Molecular Weight334.41 g/mol
Exact Mass334.10
IUPAC NameS-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine
SMILESNSc1cccc(Nc2nccc(-c3ccc4nc[nH]c4c3)n2)c1
InChIInChI=1S/C17H14N6S/c18-24-13-3-1-2-12(9-13)22-17-19-7-6-14(23-17)11-4-5-15-16(8-11)21-10-20-15/h1-10H,18H2,(H,20,21)(H,19,22,23)
InChIKeyPBXORKBWRZUIQH-UHFFFAOYSA-N
XLogP3.73
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide
CID 170970468
4-(3H-benzimidazol-5-yl)-N-[3-(trifluoromethylsulfinyl)phenyl]pyrimidin-2-amine
CID 170970839
[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 170970809
4-(3H-benzimidazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 170970601
4-(3H-benzimidazol-5-yl)-N-[5-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-amine
CID 170970687
4-(3H-benzimidazol-5-yl)-N-(furan-2-ylmethyl)pyrimidin-2-amine
CID 170970828
3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 11492825
6-(2-chloropyrimidin-4-yl)-1H-benzimidazole
CID 116904383
4-(1H-imidazo[4,5-b]pyridin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 170970519
4-(7-fluoro-3H-benzimidazol-5-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 170970666
2-N-(3H-benzimidazol-5-yl)-4-N-quinolin-6-ylpyrimidine-2,4-diamine
CID 86210860
S-[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine
CID 123513402

Frequently Asked Questions

What is the IUPAC name of S-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine?
The IUPAC name of S-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine (CID 170970796) is S-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine?
The canonical SMILES for S-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine is NSc1cccc(Nc2nccc(-c3ccc4nc[nH]c4c3)n2)c1.
What is the InChIKey of S-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine?
The InChIKey is PBXORKBWRZUIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6S/c18-24-13-3-1-2-12(9-13)22-17-19-7-6-14(23-17)11-4-5-15-16(8-11)21-10-20-15/h1-10H,18H2,(H,20,21)(H,19,22,23).
What are the key properties of S-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine?
S-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine has a molecular weight of 334.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[[4-(3H-benzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]thiohydroxylamine is sourced from PubChem (CID 170970796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).