(4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide

C18H26N2OS — CID 8724716

IUPAC(4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CC[C@H]3CCCC[C@H]3C2)cc1
InChIInChI=1S/C18H26N2OS/c1-21-17-8-6-14(7-9-17)12-19-18(22)20-11-10-15-4-2-3-5-16(15)13-20/h6-9,15-16H,2-5,10-13H2,1H3,(H,19,22)/t15-,16+/m1/s1
InChIKeySFXADJGDTPRMIF-CVEARBPZSA-N
MW318.49 g/mol
LogP3.58
Rot. Bonds3

About (4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide

(4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide (PubChem CID 8724716) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is (4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name(4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
PubChem CID8724716
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name(4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CC[C@H]3CCCC[C@H]3C2)cc1
InChIInChI=1S/C18H26N2OS/c1-21-17-8-6-14(7-9-17)12-19-18(22)20-11-10-15-4-2-3-5-16(15)13-20/h6-9,15-16H,2-5,10-13H2,1H3,(H,19,22)/t15-,16+/m1/s1
InChIKeySFXADJGDTPRMIF-CVEARBPZSA-N
XLogP3.58
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724671
N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
CID 4683668
(4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8724619
(3R)-N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 2569444
(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 11931788
(4aS,8aS)-N-(1,3-benzodioxol-5-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724710
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 58707801
N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3309593
(3S)-1-N-(4-methoxyphenyl)-3-N-[(4-methoxyphenyl)methyl]piperidine-1,3-dicarboxamide
CID 51508259
1-(2-cyclopentylcyclopropanecarbonyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 154842260
N-[(4-methoxyphenyl)methyl]-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145605
N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide
CID 3372848

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of (4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide (CID 8724716) is (4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for (4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for (4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide is COc1ccc(CNC(=S)N2CC[C@H]3CCCC[C@H]3C2)cc1.
What is the InChIKey of (4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is SFXADJGDTPRMIF-CVEARBPZSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-21-17-8-6-14(7-9-17)12-19-18(22)20-11-10-15-4-2-3-5-16(15)13-20/h6-9,15-16H,2-5,10-13H2,1H3,(H,19,22)/t15-,16+/m1/s1.
What are the key properties of (4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide?
(4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 318.49 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 8724716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).