N-(3-methylbutyl)-6-(1-thianthren-1-ylthiophen-1-ium-3-yl)quinazolin-4-amine

C29H26N3S3+ — CID 172692143

IUPACN-(3-methylbutyl)-6-(1-thianthren-1-ylthiophen-1-ium-3-yl)quinazolin-4-amine
SMILESCC(C)CCNc1ncnc2ccc(-c3cc[s+](-c4cccc5c4Sc4ccccc4S5)c3)cc12
InChIInChI=1S/C29H26N3S3/c1-19(2)12-14-30-29-22-16-20(10-11-23(22)31-18-32-29)21-13-15-35(17-21)27-9-5-8-26-28(27)34-25-7-4-3-6-24(25)33-26/h3-11,13,15-19H,12,14H2,1-2H3,(H,30,31,32)/q+1
InChIKeyBVBMGTDUNPWGQZ-UHFFFAOYSA-N
MW512.75 g/mol
LogP9.11
Rot. Bonds6

About N-(3-methylbutyl)-6-(1-thianthren-1-ylthiophen-1-ium-3-yl)quinazolin-4-amine

N-(3-methylbutyl)-6-(1-thianthren-1-ylthiophen-1-ium-3-yl)quinazolin-4-amine (PubChem CID 172692143) has the molecular formula C29H26N3S3+ and a molecular weight of 512.75 g/mol. Its IUPAC name is N-(3-methylbutyl)-6-(1-thianthren-1-ylthiophen-1-ium-3-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-methylbutyl)-6-(1-thianthren-1-ylthiophen-1-ium-3-yl)quinazolin-4-amine
PubChem CID172692143
Molecular FormulaC29H26N3S3+
Molecular Weight512.75 g/mol
Exact Mass512.13
IUPAC NameN-(3-methylbutyl)-6-(1-thianthren-1-ylthiophen-1-ium-3-yl)quinazolin-4-amine
SMILESCC(C)CCNc1ncnc2ccc(-c3cc[s+](-c4cccc5c4Sc4ccccc4S5)c3)cc12
InChIInChI=1S/C29H26N3S3/c1-19(2)12-14-30-29-22-16-20(10-11-23(22)31-18-32-29)21-13-15-35(17-21)27-9-5-8-26-28(27)34-25-7-4-3-6-24(25)33-26/h3-11,13,15-19H,12,14H2,1-2H3,(H,30,31,32)/q+1
InChIKeyBVBMGTDUNPWGQZ-UHFFFAOYSA-N
XLogP9.11
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.75
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(methylamino)phenyl]-N-(3-methylbutyl)quinazolin-4-amine
CID 69016704
6-(4-butylphenyl)-N-(3-methylbutyl)quinazolin-4-amine
CID 69015459
6-[3-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]-N-(3-methylbutyl)quinazolin-4-amine
CID 69016508
N-(3-methylbutyl)-6-(1,3,5-trimethylpyrazol-4-yl)quinazolin-4-amine
CID 69015210
N-(3-methylbutyl)-6-(2-piperazin-1-yl-4-pyridinyl)quinazolin-4-amine
CID 69016844
7-chloro-N-(3-methylbutyl)quinazolin-4-amine;ethane
CID 156733545
prop-2-enyl 4-[4-[4-(3-methylbutylamino)quinazolin-6-yl]phenyl]piperazine-1-carboxylate
CID 69016016
N-(2-methoxyethyl)-6-(3-methoxyphenyl)quinazolin-4-amine
CID 3232599
4-N-[2-[2-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981975
2-methyl-4-(quinazolin-4-ylamino)butanoic acid
CID 80539709
4-N-[2-[3-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981974
N-benzyl-6-[4-(dimethylamino)phenyl]quinazolin-4-amine
CID 3233864

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-6-(1-thianthren-1-ylthiophen-1-ium-3-yl)quinazolin-4-amine?
The IUPAC name of N-(3-methylbutyl)-6-(1-thianthren-1-ylthiophen-1-ium-3-yl)quinazolin-4-amine (CID 172692143) is N-(3-methylbutyl)-6-(1-thianthren-1-ylthiophen-1-ium-3-yl)quinazolin-4-amine.
What is the SMILES notation for N-(3-methylbutyl)-6-(1-thianthren-1-ylthiophen-1-ium-3-yl)quinazolin-4-amine?
The canonical SMILES for N-(3-methylbutyl)-6-(1-thianthren-1-ylthiophen-1-ium-3-yl)quinazolin-4-amine is CC(C)CCNc1ncnc2ccc(-c3cc[s+](-c4cccc5c4Sc4ccccc4S5)c3)cc12.
What is the InChIKey of N-(3-methylbutyl)-6-(1-thianthren-1-ylthiophen-1-ium-3-yl)quinazolin-4-amine?
The InChIKey is BVBMGTDUNPWGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N3S3/c1-19(2)12-14-30-29-22-16-20(10-11-23(22)31-18-32-29)21-13-15-35(17-21)27-9-5-8-26-28(27)34-25-7-4-3-6-24(25)33-26/h3-11,13,15-19H,12,14H2,1-2H3,(H,30,31,32)/q+1.
What are the key properties of N-(3-methylbutyl)-6-(1-thianthren-1-ylthiophen-1-ium-3-yl)quinazolin-4-amine?
N-(3-methylbutyl)-6-(1-thianthren-1-ylthiophen-1-ium-3-yl)quinazolin-4-amine has a molecular weight of 512.75 g/mol, XLogP of 9.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-6-(1-thianthren-1-ylthiophen-1-ium-3-yl)quinazolin-4-amine is sourced from PubChem (CID 172692143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).