7-tert-butyl-N-(4-butylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C24H31N3S — CID 21009685

IUPAC7-tert-butyl-N-(4-butylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCCCc1ccc(Nc2ncnc3sc4c(c23)CCC(C(C)(C)C)C4)cc1
InChIInChI=1S/C24H31N3S/c1-5-6-7-16-8-11-18(12-9-16)27-22-21-19-13-10-17(24(2,3)4)14-20(19)28-23(21)26-15-25-22/h8-9,11-12,15,17H,5-7,10,13-14H2,1-4H3,(H,25,26,27)
InChIKeyDGPNHHVZRSONHR-UHFFFAOYSA-N
MW393.60 g/mol
LogP6.93
Rot. Bonds5

About 7-tert-butyl-N-(4-butylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

7-tert-butyl-N-(4-butylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 21009685) has the molecular formula C24H31N3S and a molecular weight of 393.60 g/mol. Its IUPAC name is 7-tert-butyl-N-(4-butylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-tert-butyl-N-(4-butylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID21009685
Molecular FormulaC24H31N3S
Molecular Weight393.60 g/mol
Exact Mass393.22
IUPAC Name7-tert-butyl-N-(4-butylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCCCc1ccc(Nc2ncnc3sc4c(c23)CCC(C(C)(C)C)C4)cc1
InChIInChI=1S/C24H31N3S/c1-5-6-7-16-8-11-18(12-9-16)27-22-21-19-13-10-17(24(2,3)4)14-20(19)28-23(21)26-15-25-22/h8-9,11-12,15,17H,5-7,10,13-14H2,1-4H3,(H,25,26,27)
InChIKeyDGPNHHVZRSONHR-UHFFFAOYSA-N
XLogP6.93
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.60
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-tert-butyl-N-(4-butylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

7-tert-butyl-N-(4-hexoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21012229
7-tert-butyl-N-(4-iodophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21010129
[4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenyl] thiocyanate
CID 21012087
2-(diethylamino)ethyl 4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21010894
7-tert-butyl-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21010566
N-(4-hexoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21012205
7-tert-butyl-N-(2-chloro-4,6-dimethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 110659945
(7S)-N-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 727499
4-N,4-N-dimethyl-1-N-[(6S)-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 703082
4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 4652798
N-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133398081
(7S)-7-methyl-N-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2445190

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-N-(4-butylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-tert-butyl-N-(4-butylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 21009685) is 7-tert-butyl-N-(4-butylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-tert-butyl-N-(4-butylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-tert-butyl-N-(4-butylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CCCCc1ccc(Nc2ncnc3sc4c(c23)CCC(C(C)(C)C)C4)cc1.
What is the InChIKey of 7-tert-butyl-N-(4-butylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is DGPNHHVZRSONHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3S/c1-5-6-7-16-8-11-18(12-9-16)27-22-21-19-13-10-17(24(2,3)4)14-20(19)28-23(21)26-15-25-22/h8-9,11-12,15,17H,5-7,10,13-14H2,1-4H3,(H,25,26,27).
What are the key properties of 7-tert-butyl-N-(4-butylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
7-tert-butyl-N-(4-butylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 393.60 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-N-(4-butylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21009685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).