1-[(3S,5R)-3,5-dimethylcyclohexyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea

C19H31N3OS — CID 11371519

IUPAC1-[(3S,5R)-3,5-dimethylcyclohexyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea
SMILESCC1CCC(N(C(=O)Nc2nccs2)C2C[C@@H](C)C[C@@H](C)C2)CC1
InChIInChI=1S/C19H31N3OS/c1-13-4-6-16(7-5-13)22(17-11-14(2)10-15(3)12-17)19(23)21-18-20-8-9-24-18/h8-9,13-17H,4-7,10-12H2,1-3H3,(H,20,21,23)/t13?,14-,15+,16?,17?
InChIKeyJDMLRFUMALNVDK-HXGYVLDSSA-N
MW349.54 g/mol
LogP5.38
Rot. Bonds3

About 1-[(3S,5R)-3,5-dimethylcyclohexyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea

1-[(3S,5R)-3,5-dimethylcyclohexyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea (PubChem CID 11371519) has the molecular formula C19H31N3OS and a molecular weight of 349.54 g/mol. Its IUPAC name is 1-[(3S,5R)-3,5-dimethylcyclohexyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(3S,5R)-3,5-dimethylcyclohexyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea
PubChem CID11371519
Molecular FormulaC19H31N3OS
Molecular Weight349.54 g/mol
Exact Mass349.22
IUPAC Name1-[(3S,5R)-3,5-dimethylcyclohexyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea
SMILESCC1CCC(N(C(=O)Nc2nccs2)C2C[C@@H](C)C[C@@H](C)C2)CC1
InChIInChI=1S/C19H31N3OS/c1-13-4-6-16(7-5-13)22(17-11-14(2)10-15(3)12-17)19(23)21-18-20-8-9-24-18/h8-9,13-17H,4-7,10-12H2,1-3H3,(H,20,21,23)/t13?,14-,15+,16?,17?
InChIKeyJDMLRFUMALNVDK-HXGYVLDSSA-N
XLogP5.38
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3,5-dimethylcyclohexyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(3S,5R)-3,5-dimethylcyclohexyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea (CID 11371519) is 1-[(3S,5R)-3,5-dimethylcyclohexyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(3S,5R)-3,5-dimethylcyclohexyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(3S,5R)-3,5-dimethylcyclohexyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea is CC1CCC(N(C(=O)Nc2nccs2)C2C[C@@H](C)C[C@@H](C)C2)CC1.
What is the InChIKey of 1-[(3S,5R)-3,5-dimethylcyclohexyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea?
The InChIKey is JDMLRFUMALNVDK-HXGYVLDSSA-N. The full InChI is InChI=1S/C19H31N3OS/c1-13-4-6-16(7-5-13)22(17-11-14(2)10-15(3)12-17)19(23)21-18-20-8-9-24-18/h8-9,13-17H,4-7,10-12H2,1-3H3,(H,20,21,23)/t13?,14-,15+,16?,17?.
What are the key properties of 1-[(3S,5R)-3,5-dimethylcyclohexyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea?
1-[(3S,5R)-3,5-dimethylcyclohexyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea has a molecular weight of 349.54 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3,5-dimethylcyclohexyl]-1-(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 11371519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).