N-(2,3-dihydro-1H-inden-2-yl)-2-hexylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-amine

C23H31N3S — CID 142062435

IUPACN-(2,3-dihydro-1H-inden-2-yl)-2-hexylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCCCCCCSc1nc2c(c(NC3Cc4ccccc4C3)n1)CCCC2
InChIInChI=1S/C23H31N3S/c1-2-3-4-9-14-27-23-25-21-13-8-7-12-20(21)22(26-23)24-19-15-17-10-5-6-11-18(17)16-19/h5-6,10-11,19H,2-4,7-9,12-16H2,1H3,(H,24,25,26)
InChIKeyQMYQOKBZVCUJFH-UHFFFAOYSA-N
MW381.59 g/mol
LogP5.61
Rot. Bonds8

About N-(2,3-dihydro-1H-inden-2-yl)-2-hexylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-amine

N-(2,3-dihydro-1H-inden-2-yl)-2-hexylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-amine (PubChem CID 142062435) has the molecular formula C23H31N3S and a molecular weight of 381.59 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-2-yl)-2-hexylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-2-yl)-2-hexylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-amine
PubChem CID142062435
Molecular FormulaC23H31N3S
Molecular Weight381.59 g/mol
Exact Mass381.22
IUPAC NameN-(2,3-dihydro-1H-inden-2-yl)-2-hexylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-amine
SMILESCCCCCCSc1nc2c(c(NC3Cc4ccccc4C3)n1)CCCC2
InChIInChI=1S/C23H31N3S/c1-2-3-4-9-14-27-23-25-21-13-8-7-12-20(21)22(26-23)24-19-15-17-10-5-6-11-18(17)16-19/h5-6,10-11,19H,2-4,7-9,12-16H2,1H3,(H,24,25,26)
InChIKeyQMYQOKBZVCUJFH-UHFFFAOYSA-N
XLogP5.61
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.59
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2,3-dihydro-1H-inden-2-yl)-2-hexylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-amine with MolForge

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Related Compounds

(2R)-1-[[4-(2,3-dihydro-1H-inden-2-ylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]propan-2-ol
CID 142062457
N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56909048
2-[3-[7-(2,3-dihydro-1H-inden-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol
CID 123332573
N-decyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 60669476
N-cyclopropyl-2-(4-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 22143475
2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine
CID 159127421
N-methyl-2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 1480180
2-N-cyclobutyl-4-N-octyl-6-pentylsulfanyl-1,3,5-triazine-2,4-diamine
CID 19935567
2-phenyl-4-propylsulfanyl-5,6,7,8-tetrahydroquinazoline
CID 15994077
N-octyl-1,2,3,4-tetrahydroacridin-9-amine
CID 10018304
2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135617884
methyl 3-[[4-[(4-cyclopropylnaphthalen-1-yl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]propanoate
CID 175588377

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-hexylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-hexylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-amine (CID 142062435) is N-(2,3-dihydro-1H-inden-2-yl)-2-hexylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-2-yl)-2-hexylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1H-inden-2-yl)-2-hexylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-amine is CCCCCCSc1nc2c(c(NC3Cc4ccccc4C3)n1)CCCC2.
What is the InChIKey of N-(2,3-dihydro-1H-inden-2-yl)-2-hexylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-amine?
The InChIKey is QMYQOKBZVCUJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3S/c1-2-3-4-9-14-27-23-25-21-13-8-7-12-20(21)22(26-23)24-19-15-17-10-5-6-11-18(17)16-19/h5-6,10-11,19H,2-4,7-9,12-16H2,1H3,(H,24,25,26).
What are the key properties of N-(2,3-dihydro-1H-inden-2-yl)-2-hexylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-amine?
N-(2,3-dihydro-1H-inden-2-yl)-2-hexylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-amine has a molecular weight of 381.59 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-2-yl)-2-hexylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-amine is sourced from PubChem (CID 142062435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).