1-(4-methyl-1,3-thiazol-2-yl)-3-[[3-[[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclohexyl]methyl]urea

C18H26N6O2S2 — CID 4799100

IUPAC1-(4-methyl-1,3-thiazol-2-yl)-3-[[3-[[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclohexyl]methyl]urea
SMILESCc1csc(NC(=O)NCC2CCCC(CNC(=O)Nc3nc(C)cs3)C2)n1
InChIInChI=1S/C18H26N6O2S2/c1-11-9-27-17(21-11)23-15(25)19-7-13-4-3-5-14(6-13)8-20-16(26)24-18-22-12(2)10-28-18/h9-10,13-14H,3-8H2,1-2H3,(H2,19,21,23,25)(H2,20,22,24,26)
InChIKeySBVXQGREAPVGJC-UHFFFAOYSA-N
MW422.58 g/mol
LogP3.97
Rot. Bonds6

About 1-(4-methyl-1,3-thiazol-2-yl)-3-[[3-[[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclohexyl]methyl]urea

1-(4-methyl-1,3-thiazol-2-yl)-3-[[3-[[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclohexyl]methyl]urea (PubChem CID 4799100) has the molecular formula C18H26N6O2S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 1-(4-methyl-1,3-thiazol-2-yl)-3-[[3-[[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-(4-methyl-1,3-thiazol-2-yl)-3-[[3-[[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclohexyl]methyl]urea
PubChem CID4799100
Molecular FormulaC18H26N6O2S2
Molecular Weight422.58 g/mol
Exact Mass422.16
IUPAC Name1-(4-methyl-1,3-thiazol-2-yl)-3-[[3-[[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclohexyl]methyl]urea
SMILESCc1csc(NC(=O)NCC2CCCC(CNC(=O)Nc3nc(C)cs3)C2)n1
InChIInChI=1S/C18H26N6O2S2/c1-11-9-27-17(21-11)23-15(25)19-7-13-4-3-5-14(6-13)8-20-16(26)24-18-22-12(2)10-28-18/h9-10,13-14H,3-8H2,1-2H3,(H2,19,21,23,25)(H2,20,22,24,26)
InChIKeySBVXQGREAPVGJC-UHFFFAOYSA-N
XLogP3.97
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,3-thiazol-2-yl)-3-[[3-[[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclohexyl]methyl]urea?
The IUPAC name of 1-(4-methyl-1,3-thiazol-2-yl)-3-[[3-[[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclohexyl]methyl]urea (CID 4799100) is 1-(4-methyl-1,3-thiazol-2-yl)-3-[[3-[[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclohexyl]methyl]urea.
What is the SMILES notation for 1-(4-methyl-1,3-thiazol-2-yl)-3-[[3-[[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclohexyl]methyl]urea?
The canonical SMILES for 1-(4-methyl-1,3-thiazol-2-yl)-3-[[3-[[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclohexyl]methyl]urea is Cc1csc(NC(=O)NCC2CCCC(CNC(=O)Nc3nc(C)cs3)C2)n1.
What is the InChIKey of 1-(4-methyl-1,3-thiazol-2-yl)-3-[[3-[[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclohexyl]methyl]urea?
The InChIKey is SBVXQGREAPVGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2S2/c1-11-9-27-17(21-11)23-15(25)19-7-13-4-3-5-14(6-13)8-20-16(26)24-18-22-12(2)10-28-18/h9-10,13-14H,3-8H2,1-2H3,(H2,19,21,23,25)(H2,20,22,24,26).
What are the key properties of 1-(4-methyl-1,3-thiazol-2-yl)-3-[[3-[[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclohexyl]methyl]urea?
1-(4-methyl-1,3-thiazol-2-yl)-3-[[3-[[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclohexyl]methyl]urea has a molecular weight of 422.58 g/mol, XLogP of 3.97, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-thiazol-2-yl)-3-[[3-[[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclohexyl]methyl]urea is sourced from PubChem (CID 4799100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).