1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea

C16H27N3O2S — CID 75518117

IUPAC1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea
SMILESCc1csc(CCCNC(=O)N(C)CC2CCCCC2O)n1
InChIInChI=1S/C16H27N3O2S/c1-12-11-22-15(18-12)8-5-9-17-16(21)19(2)10-13-6-3-4-7-14(13)20/h11,13-14,20H,3-10H2,1-2H3,(H,17,21)
InChIKeyTVOLIZBPXBJCQA-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.58
Rot. Bonds6

About 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea

1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea (PubChem CID 75518117) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea
PubChem CID75518117
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea
SMILESCc1csc(CCCNC(=O)N(C)CC2CCCCC2O)n1
InChIInChI=1S/C16H27N3O2S/c1-12-11-22-15(18-12)8-5-9-17-16(21)19(2)10-13-6-3-4-7-14(13)20/h11,13-14,20H,3-10H2,1-2H3,(H,17,21)
InChIKeyTVOLIZBPXBJCQA-UHFFFAOYSA-N
XLogP2.58
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
The IUPAC name of 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea (CID 75518117) is 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea.
What is the SMILES notation for 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
The canonical SMILES for 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea is Cc1csc(CCCNC(=O)N(C)CC2CCCCC2O)n1.
What is the InChIKey of 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
The InChIKey is TVOLIZBPXBJCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-12-11-22-15(18-12)8-5-9-17-16(21)19(2)10-13-6-3-4-7-14(13)20/h11,13-14,20H,3-10H2,1-2H3,(H,17,21).
What are the key properties of 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea?
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea has a molecular weight of 325.48 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]urea is sourced from PubChem (CID 75518117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).