1-[3-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea

C29H30N2OS — CID 18688785

IUPAC1-[3-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea
SMILESCc1ccccc1-c1c(NC(=O)Nc2c(C)cccc2C(C)C)sc2cc3c(cc12)CCC3
InChIInChI=1S/C29H30N2OS/c1-17(2)22-14-7-10-19(4)27(22)30-29(32)31-28-26(23-13-6-5-9-18(23)3)24-15-20-11-8-12-21(20)16-25(24)33-28/h5-7,9-10,13-17H,8,11-12H2,1-4H3,(H2,30,31,32)
InChIKeyFHTGKABWGJWMEJ-UHFFFAOYSA-N
MW454.64 g/mol
LogP8.44
Rot. Bonds4

About 1-[3-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea

1-[3-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea (PubChem CID 18688785) has the molecular formula C29H30N2OS and a molecular weight of 454.64 g/mol. Its IUPAC name is 1-[3-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[3-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea
PubChem CID18688785
Molecular FormulaC29H30N2OS
Molecular Weight454.64 g/mol
Exact Mass454.21
IUPAC Name1-[3-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea
SMILESCc1ccccc1-c1c(NC(=O)Nc2c(C)cccc2C(C)C)sc2cc3c(cc12)CCC3
InChIInChI=1S/C29H30N2OS/c1-17(2)22-14-7-10-19(4)27(22)30-29(32)31-28-26(23-13-6-5-9-18(23)3)24-15-20-11-8-12-21(20)16-25(24)33-28/h5-7,9-10,13-17H,8,11-12H2,1-4H3,(H2,30,31,32)
InChIKeyFHTGKABWGJWMEJ-UHFFFAOYSA-N
XLogP8.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3-dihydro-1H-inden-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 16556750
1-(2-methyl-6-propan-2-ylphenyl)-3-(1-phenylcyclopropyl)urea
CID 113215098
1-(2,3-dihydro-1H-inden-2-yl)-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 5008117
1-(2-methyl-6-propan-2-ylphenyl)-3-prop-1-en-2-ylurea
CID 108910145
N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 729062
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-(2-methyl-6-propan-2-ylphenyl)-3-(5-phenyl-1,2-oxazol-3-yl)urea
CID 108812503
1-(3-bromophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 108870095
1-(2-methyl-6-propan-2-ylphenyl)-3-pyridin-2-ylurea
CID 110491803
1-(3-aminophenyl)-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 28549722
1-(2-methyl-6-propan-2-ylphenyl)-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108991715
1-[(2S)-3-methylbutan-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 51944614

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea?
The IUPAC name of 1-[3-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea (CID 18688785) is 1-[3-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[3-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[3-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea is Cc1ccccc1-c1c(NC(=O)Nc2c(C)cccc2C(C)C)sc2cc3c(cc12)CCC3.
What is the InChIKey of 1-[3-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea?
The InChIKey is FHTGKABWGJWMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2OS/c1-17(2)22-14-7-10-19(4)27(22)30-29(32)31-28-26(23-13-6-5-9-18(23)3)24-15-20-11-8-12-21(20)16-25(24)33-28/h5-7,9-10,13-17H,8,11-12H2,1-4H3,(H2,30,31,32).
What are the key properties of 1-[3-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea?
1-[3-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea has a molecular weight of 454.64 g/mol, XLogP of 8.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[f][1]benzothiol-2-yl]-3-(2-methyl-6-propan-2-ylphenyl)urea is sourced from PubChem (CID 18688785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).