1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-(4-methyl-1,3-thiazol-2-yl)urea

C19H28N4OS — CID 141170326

IUPAC1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
SMILESCc1csc(NC(=O)NCCCCN(C)Cc2ccc(C)c(C)c2)n1
InChIInChI=1S/C19H28N4OS/c1-14-7-8-17(11-15(14)2)12-23(4)10-6-5-9-20-18(24)22-19-21-16(3)13-25-19/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H2,20,21,22,24)
InChIKeySWKJSJUNJIJQJB-UHFFFAOYSA-N
MW360.53 g/mol
LogP4.10
Rot. Bonds8

About 1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-(4-methyl-1,3-thiazol-2-yl)urea

1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-(4-methyl-1,3-thiazol-2-yl)urea (PubChem CID 141170326) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-(4-methyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
PubChem CID141170326
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-(4-methyl-1,3-thiazol-2-yl)urea
SMILESCc1csc(NC(=O)NCCCCN(C)Cc2ccc(C)c(C)c2)n1
InChIInChI=1S/C19H28N4OS/c1-14-7-8-17(11-15(14)2)12-23(4)10-6-5-9-20-18(24)22-19-21-16(3)13-25-19/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H2,20,21,22,24)
InChIKeySWKJSJUNJIJQJB-UHFFFAOYSA-N
XLogP4.10
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 54.10
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-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-(4-methyl-1,3-thiazol-2-yl)urea (CID 141170326) is 1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-(4-methyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-(4-methyl-1,3-thiazol-2-yl)urea is Cc1csc(NC(=O)NCCCCN(C)Cc2ccc(C)c(C)c2)n1.
What is the InChIKey of 1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
The InChIKey is SWKJSJUNJIJQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-14-7-8-17(11-15(14)2)12-23(4)10-6-5-9-20-18(24)22-19-21-16(3)13-25-19/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H2,20,21,22,24).
What are the key properties of 1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-(4-methyl-1,3-thiazol-2-yl)urea?
1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-(4-methyl-1,3-thiazol-2-yl)urea has a molecular weight of 360.53 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dimethylphenyl)methyl-methylamino]butyl]-3-(4-methyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 141170326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).