1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[4-(tritiomethyl)phenyl]methyl]thiourea

C19H22N2S — CID 59088084

IUPAC1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[4-(tritiomethyl)phenyl]methyl]thiourea
SMILES[3H]Cc1ccc(CNC(=S)NC2CCCc3ccccc32)cc1
InChIInChI=1S/C19H22N2S/c1-14-9-11-15(12-10-14)13-20-19(22)21-18-8-4-6-16-5-2-3-7-17(16)18/h2-3,5,7,9-12,18H,4,6,8,13H2,1H3,(H2,20,21,22)/i1T
InChIKeyJODOJKKXGLNBCK-CNRUNOGKSA-N
MW312.47 g/mol
LogP4.04
Rot. Bonds4

About 1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[4-(tritiomethyl)phenyl]methyl]thiourea

1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[4-(tritiomethyl)phenyl]methyl]thiourea (PubChem CID 59088084) has the molecular formula C19H22N2S and a molecular weight of 312.47 g/mol. Its IUPAC name is 1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[4-(tritiomethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[4-(tritiomethyl)phenyl]methyl]thiourea
PubChem CID59088084
Molecular FormulaC19H22N2S
Molecular Weight312.47 g/mol
Exact Mass312.16
IUPAC Name1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[4-(tritiomethyl)phenyl]methyl]thiourea
SMILES[3H]Cc1ccc(CNC(=S)NC2CCCc3ccccc32)cc1
InChIInChI=1S/C19H22N2S/c1-14-9-11-15(12-10-14)13-20-19(22)21-18-8-4-6-16-5-2-3-7-17(16)18/h2-3,5,7,9-12,18H,4,6,8,13H2,1H3,(H2,20,21,22)/i1T
InChIKeyJODOJKKXGLNBCK-CNRUNOGKSA-N
XLogP4.04
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-propyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 8669343
1-butyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 7744929
1-prop-2-enyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 4997238
1-amino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 62304428
1-[(4-methylsulfanylphenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 60580789
1-[(4-chlorophenyl)methyl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 59088067
1-(2,3-dihydro-1H-inden-1-yl)-3-(pyridin-3-ylmethyl)thiourea
CID 23738634
N-methyl-4-[(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)methyl]benzamide
CID 134006297
1-benzyl-3-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
CID 26873393
1-benzyl-3-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiourea
CID 26873392
3-(4-methylphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 43915646
1-(2-ethylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 19652717

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[4-(tritiomethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[4-(tritiomethyl)phenyl]methyl]thiourea (CID 59088084) is 1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[4-(tritiomethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[4-(tritiomethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[4-(tritiomethyl)phenyl]methyl]thiourea is [3H]Cc1ccc(CNC(=S)NC2CCCc3ccccc32)cc1.
What is the InChIKey of 1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[4-(tritiomethyl)phenyl]methyl]thiourea?
The InChIKey is JODOJKKXGLNBCK-CNRUNOGKSA-N. The full InChI is InChI=1S/C19H22N2S/c1-14-9-11-15(12-10-14)13-20-19(22)21-18-8-4-6-16-5-2-3-7-17(16)18/h2-3,5,7,9-12,18H,4,6,8,13H2,1H3,(H2,20,21,22)/i1T.
What are the key properties of 1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[4-(tritiomethyl)phenyl]methyl]thiourea?
1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[4-(tritiomethyl)phenyl]methyl]thiourea has a molecular weight of 312.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[4-(tritiomethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 59088084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).