1-[[4-tert-butyl-2-(4-methylcyclohexyl)sulfanylphenyl]methyl]-3-isoquinolin-5-ylurea

C28H35N3OS — CID 141454703

IUPAC1-[[4-tert-butyl-2-(4-methylcyclohexyl)sulfanylphenyl]methyl]-3-isoquinolin-5-ylurea
SMILESCC1CCC(Sc2cc(C(C)(C)C)ccc2CNC(=O)Nc2cccc3cnccc23)CC1
InChIInChI=1S/C28H35N3OS/c1-19-8-12-23(13-9-19)33-26-16-22(28(2,3)4)11-10-21(26)18-30-27(32)31-25-7-5-6-20-17-29-15-14-24(20)25/h5-7,10-11,14-17,19,23H,8-9,12-13,18H2,1-4H3,(H2,30,31,32)
InChIKeyMVHJNZJKGYGOAL-UHFFFAOYSA-N
MW461.68 g/mol
LogP7.52
Rot. Bonds5

About 1-[[4-tert-butyl-2-(4-methylcyclohexyl)sulfanylphenyl]methyl]-3-isoquinolin-5-ylurea

1-[[4-tert-butyl-2-(4-methylcyclohexyl)sulfanylphenyl]methyl]-3-isoquinolin-5-ylurea (PubChem CID 141454703) has the molecular formula C28H35N3OS and a molecular weight of 461.68 g/mol. Its IUPAC name is 1-[[4-tert-butyl-2-(4-methylcyclohexyl)sulfanylphenyl]methyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[[4-tert-butyl-2-(4-methylcyclohexyl)sulfanylphenyl]methyl]-3-isoquinolin-5-ylurea
PubChem CID141454703
Molecular FormulaC28H35N3OS
Molecular Weight461.68 g/mol
Exact Mass461.25
IUPAC Name1-[[4-tert-butyl-2-(4-methylcyclohexyl)sulfanylphenyl]methyl]-3-isoquinolin-5-ylurea
SMILESCC1CCC(Sc2cc(C(C)(C)C)ccc2CNC(=O)Nc2cccc3cnccc23)CC1
InChIInChI=1S/C28H35N3OS/c1-19-8-12-23(13-9-19)33-26-16-22(28(2,3)4)11-10-21(26)18-30-27(32)31-25-7-5-6-20-17-29-15-14-24(20)25/h5-7,10-11,14-17,19,23H,8-9,12-13,18H2,1-4H3,(H2,30,31,32)
InChIKeyMVHJNZJKGYGOAL-UHFFFAOYSA-N
XLogP7.52
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.68
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[4-tert-butyl-2-(4-methylcyclohexyl)sulfanylphenyl]methyl]-3-isoquinolin-5-ylurea with MolForge

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Related Compounds

1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea
CID 11485180
1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea
CID 95329190
1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea
CID 10334463
1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 11725098
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
4-tert-butyl-2-chloro-N-isoquinolin-5-ylbenzamide
CID 70931135
1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea
CID 11725268
1-[2-(2,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea
CID 10406200
1-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-isoquinolin-5-ylurea
CID 72844286
3-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 64701832
N-isoquinolin-5-yl-3,3-dimethylbutanamide
CID 29371824
1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea
CID 11255965

Frequently Asked Questions

What is the IUPAC name of 1-[[4-tert-butyl-2-(4-methylcyclohexyl)sulfanylphenyl]methyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[[4-tert-butyl-2-(4-methylcyclohexyl)sulfanylphenyl]methyl]-3-isoquinolin-5-ylurea (CID 141454703) is 1-[[4-tert-butyl-2-(4-methylcyclohexyl)sulfanylphenyl]methyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[[4-tert-butyl-2-(4-methylcyclohexyl)sulfanylphenyl]methyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[[4-tert-butyl-2-(4-methylcyclohexyl)sulfanylphenyl]methyl]-3-isoquinolin-5-ylurea is CC1CCC(Sc2cc(C(C)(C)C)ccc2CNC(=O)Nc2cccc3cnccc23)CC1.
What is the InChIKey of 1-[[4-tert-butyl-2-(4-methylcyclohexyl)sulfanylphenyl]methyl]-3-isoquinolin-5-ylurea?
The InChIKey is MVHJNZJKGYGOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3OS/c1-19-8-12-23(13-9-19)33-26-16-22(28(2,3)4)11-10-21(26)18-30-27(32)31-25-7-5-6-20-17-29-15-14-24(20)25/h5-7,10-11,14-17,19,23H,8-9,12-13,18H2,1-4H3,(H2,30,31,32).
What are the key properties of 1-[[4-tert-butyl-2-(4-methylcyclohexyl)sulfanylphenyl]methyl]-3-isoquinolin-5-ylurea?
1-[[4-tert-butyl-2-(4-methylcyclohexyl)sulfanylphenyl]methyl]-3-isoquinolin-5-ylurea has a molecular weight of 461.68 g/mol, XLogP of 7.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-tert-butyl-2-(4-methylcyclohexyl)sulfanylphenyl]methyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 141454703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).