1,1-bis(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea

C18H29N3OS — CID 11439077

IUPAC1,1-bis(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea
SMILESCC1CCC(N(C(=O)Nc2nccs2)C2CCC(C)CC2)CC1
InChIInChI=1S/C18H29N3OS/c1-13-3-7-15(8-4-13)21(16-9-5-14(2)6-10-16)18(22)20-17-19-11-12-23-17/h11-16H,3-10H2,1-2H3,(H,19,20,22)
InChIKeyYULPOFGSJUEJBM-UHFFFAOYSA-N
MW335.52 g/mol
LogP5.13
Rot. Bonds3

About 1,1-bis(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea

1,1-bis(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea (PubChem CID 11439077) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 1,1-bis(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1,1-bis(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea
PubChem CID11439077
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name1,1-bis(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea
SMILESCC1CCC(N(C(=O)Nc2nccs2)C2CCC(C)CC2)CC1
InChIInChI=1S/C18H29N3OS/c1-13-3-7-15(8-4-13)21(16-9-5-14(2)6-10-16)18(22)20-17-19-11-12-23-17/h11-16H,3-10H2,1-2H3,(H,19,20,22)
InChIKeyYULPOFGSJUEJBM-UHFFFAOYSA-N
XLogP5.13
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1,1-bis(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea (CID 11439077) is 1,1-bis(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1,1-bis(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1,1-bis(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea is CC1CCC(N(C(=O)Nc2nccs2)C2CCC(C)CC2)CC1.
What is the InChIKey of 1,1-bis(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea?
The InChIKey is YULPOFGSJUEJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-13-3-7-15(8-4-13)21(16-9-5-14(2)6-10-16)18(22)20-17-19-11-12-23-17/h11-16H,3-10H2,1-2H3,(H,19,20,22).
What are the key properties of 1,1-bis(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea?
1,1-bis(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea has a molecular weight of 335.52 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-methylcyclohexyl)-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 11439077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).