N-[[(3S)-2-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2-methoxy-5-methylbenzenecarbothioamide

C24H32N2O2S — CID 139612739

IUPACN-[[(3S)-2-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2-methoxy-5-methylbenzenecarbothioamide
SMILESCCCCN1Cc2cc(OC)ccc2C[C@H]1CNC(=S)c1cc(C)ccc1OC
InChIInChI=1S/C24H32N2O2S/c1-5-6-11-26-16-19-14-21(27-3)9-8-18(19)13-20(26)15-25-24(29)22-12-17(2)7-10-23(22)28-4/h7-10,12,14,20H,5-6,11,13,15-16H2,1-4H3,(H,25,29)/t20-/m0/s1
InChIKeyVLEHDHJXEORBAT-FQEVSTJZSA-N
MW412.60 g/mol
LogP4.50
Rot. Bonds8

About N-[[(3S)-2-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2-methoxy-5-methylbenzenecarbothioamide

N-[[(3S)-2-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2-methoxy-5-methylbenzenecarbothioamide (PubChem CID 139612739) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is N-[[(3S)-2-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2-methoxy-5-methylbenzenecarbothioamide.

Molecular Properties

Compound NameN-[[(3S)-2-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2-methoxy-5-methylbenzenecarbothioamide
PubChem CID139612739
Molecular FormulaC24H32N2O2S
Molecular Weight412.60 g/mol
Exact Mass412.22
IUPAC NameN-[[(3S)-2-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2-methoxy-5-methylbenzenecarbothioamide
SMILESCCCCN1Cc2cc(OC)ccc2C[C@H]1CNC(=S)c1cc(C)ccc1OC
InChIInChI=1S/C24H32N2O2S/c1-5-6-11-26-16-19-14-21(27-3)9-8-18(19)13-20(26)15-25-24(29)22-12-17(2)7-10-23(22)28-4/h7-10,12,14,20H,5-6,11,13,15-16H2,1-4H3,(H,25,29)/t20-/m0/s1
InChIKeyVLEHDHJXEORBAT-FQEVSTJZSA-N
XLogP4.50
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[(3S)-2-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2-methoxy-5-methylbenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2,5-dimethoxybenzamide
CID 139612771
5-chloro-2-methoxy-N-[[(3S)-2-propyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzamide
CID 139612767
2-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroisoindole
CID 70790411
2,5-dimethoxy-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 23390396
3-(5-methoxy-1-methyl-2,3-dihydroindol-2-yl)-N-methylpropan-1-amine
CID 117201453
2-methoxy-N-[[(2S)-1-nonylpyrrolidin-2-yl]methyl]-5-sulfamoylbenzamide
CID 15664993
2-(5-methoxy-1-methyl-2,3-dihydroindol-2-yl)-N-methylethanamine
CID 117201446
N-butyl-2-(2-methoxy-5-methylphenyl)-2-oxoacetamide
CID 94268084
2-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxy-N-propyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 117065760
3-ethyl-6-methoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 102288199
1-(6-methoxy-1-methyl-3,4-dihydro-2H-quinolin-2-yl)-N-methylmethanamine
CID 84623666
1-butyl-3-(2-methoxy-5-methylphenyl)thiourea
CID 8627468

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2-methoxy-5-methylbenzenecarbothioamide?
The IUPAC name of N-[[(3S)-2-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2-methoxy-5-methylbenzenecarbothioamide (CID 139612739) is N-[[(3S)-2-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2-methoxy-5-methylbenzenecarbothioamide.
What is the SMILES notation for N-[[(3S)-2-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2-methoxy-5-methylbenzenecarbothioamide?
The canonical SMILES for N-[[(3S)-2-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2-methoxy-5-methylbenzenecarbothioamide is CCCCN1Cc2cc(OC)ccc2C[C@H]1CNC(=S)c1cc(C)ccc1OC.
What is the InChIKey of N-[[(3S)-2-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2-methoxy-5-methylbenzenecarbothioamide?
The InChIKey is VLEHDHJXEORBAT-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-5-6-11-26-16-19-14-21(27-3)9-8-18(19)13-20(26)15-25-24(29)22-12-17(2)7-10-23(22)28-4/h7-10,12,14,20H,5-6,11,13,15-16H2,1-4H3,(H,25,29)/t20-/m0/s1.
What are the key properties of N-[[(3S)-2-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2-methoxy-5-methylbenzenecarbothioamide?
N-[[(3S)-2-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2-methoxy-5-methylbenzenecarbothioamide has a molecular weight of 412.60 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2-butyl-7-methoxy-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-2-methoxy-5-methylbenzenecarbothioamide is sourced from PubChem (CID 139612739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).