[4-amino-3-(6-hydroxy-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)phenyl]-phenylmethanone

C20H23N3O2S — CID 10547089

IUPAC[4-amino-3-(6-hydroxy-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)phenyl]-phenylmethanone
SMILESCC1(C)CC(C)(O)N(c2cc(C(=O)c3ccccc3)ccc2N)C(=S)N1
InChIInChI=1S/C20H23N3O2S/c1-19(2)12-20(3,25)23(18(26)22-19)16-11-14(9-10-15(16)21)17(24)13-7-5-4-6-8-13/h4-11,25H,12,21H2,1-3H3,(H,22,26)
InChIKeyNQZIRZMEMJYEAV-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.07
Rot. Bonds3

About [4-amino-3-(6-hydroxy-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)phenyl]-phenylmethanone

[4-amino-3-(6-hydroxy-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)phenyl]-phenylmethanone (PubChem CID 10547089) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is [4-amino-3-(6-hydroxy-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-amino-3-(6-hydroxy-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)phenyl]-phenylmethanone
PubChem CID10547089
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name[4-amino-3-(6-hydroxy-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)phenyl]-phenylmethanone
SMILESCC1(C)CC(C)(O)N(c2cc(C(=O)c3ccccc3)ccc2N)C(=S)N1
InChIInChI=1S/C20H23N3O2S/c1-19(2)12-20(3,25)23(18(26)22-19)16-11-14(9-10-15(16)21)17(24)13-7-5-4-6-8-13/h4-11,25H,12,21H2,1-3H3,(H,22,26)
InChIKeyNQZIRZMEMJYEAV-UHFFFAOYSA-N
XLogP3.07
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-4-benzylpiperidine-1-carbothioamide
CID 2039782
1-(4-Acetyl-phenyl)-3-[2-(1-benzyl-piperidin-4-yl)-ethyl]-thiourea
CID 10250115
(2-mercapto-1H-benzimidazol-6-yl)(phenyl)methanone
CID 802340
N,N'-bis(4-acetylphenyl)-2-methyl-1,4-piperazinedicarbothioamide
CID 2975073
4-(4-Acetyl-phenyl)-piperazine-1-carbothioic acid phenylamide
CID 785533
4-(4-acetylphenyl)-N-(3-fluorophenyl)-1-piperazinecarbothioamide
CID 1295978
4-(4-acetylphenyl)-N-(2,5-dimethylphenyl)piperazine-1-carbothioamide
CID 2108567
N-(3-acetylphenyl)-4-benzylpiperidine-1-carbothioamide
CID 2207602
4-(4-acetylphenyl)-N-(2-fluorophenyl)piperazine-1-carbothioamide
CID 2532329
4-Amino-3-(3'-methoxycarbonyl-2'-thioureido)benzophenone
CID 3036972
methyl N-(2-amino-5-benzoylphenyl)-N-carbamothioylcarbamate
CID 129734507
N-(4-acetylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide
CID 1033391

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(6-hydroxy-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)phenyl]-phenylmethanone?
The IUPAC name of [4-amino-3-(6-hydroxy-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)phenyl]-phenylmethanone (CID 10547089) is [4-amino-3-(6-hydroxy-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)phenyl]-phenylmethanone.
What is the SMILES notation for [4-amino-3-(6-hydroxy-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)phenyl]-phenylmethanone?
The canonical SMILES for [4-amino-3-(6-hydroxy-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)phenyl]-phenylmethanone is CC1(C)CC(C)(O)N(c2cc(C(=O)c3ccccc3)ccc2N)C(=S)N1.
What is the InChIKey of [4-amino-3-(6-hydroxy-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)phenyl]-phenylmethanone?
The InChIKey is NQZIRZMEMJYEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-19(2)12-20(3,25)23(18(26)22-19)16-11-14(9-10-15(16)21)17(24)13-7-5-4-6-8-13/h4-11,25H,12,21H2,1-3H3,(H,22,26).
What are the key properties of [4-amino-3-(6-hydroxy-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)phenyl]-phenylmethanone?
[4-amino-3-(6-hydroxy-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)phenyl]-phenylmethanone has a molecular weight of 369.49 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(6-hydroxy-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)phenyl]-phenylmethanone is sourced from PubChem (CID 10547089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).