1-(4-chloro-6-methylheptan-2-yl)-3-(6-cyano-1,3-benzothiazol-2-yl)urea

C17H21ClN4OS — CID 146255119

IUPAC1-(4-chloro-6-methylheptan-2-yl)-3-(6-cyano-1,3-benzothiazol-2-yl)urea
SMILESCC(C)CC(Cl)CC(C)NC(=O)Nc1nc2ccc(C#N)cc2s1
InChIInChI=1S/C17H21ClN4OS/c1-10(2)6-13(18)7-11(3)20-16(23)22-17-21-14-5-4-12(9-19)8-15(14)24-17/h4-5,8,10-11,13H,6-7H2,1-3H3,(H2,20,21,22,23)
InChIKeyVPNAEKUSCRHLAE-UHFFFAOYSA-N
MW364.90 g/mol
LogP4.72
Rot. Bonds6

About 1-(4-chloro-6-methylheptan-2-yl)-3-(6-cyano-1,3-benzothiazol-2-yl)urea

1-(4-chloro-6-methylheptan-2-yl)-3-(6-cyano-1,3-benzothiazol-2-yl)urea (PubChem CID 146255119) has the molecular formula C17H21ClN4OS and a molecular weight of 364.90 g/mol. Its IUPAC name is 1-(4-chloro-6-methylheptan-2-yl)-3-(6-cyano-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-chloro-6-methylheptan-2-yl)-3-(6-cyano-1,3-benzothiazol-2-yl)urea
PubChem CID146255119
Molecular FormulaC17H21ClN4OS
Molecular Weight364.90 g/mol
Exact Mass364.11
IUPAC Name1-(4-chloro-6-methylheptan-2-yl)-3-(6-cyano-1,3-benzothiazol-2-yl)urea
SMILESCC(C)CC(Cl)CC(C)NC(=O)Nc1nc2ccc(C#N)cc2s1
InChIInChI=1S/C17H21ClN4OS/c1-10(2)6-13(18)7-11(3)20-16(23)22-17-21-14-5-4-12(9-19)8-15(14)24-17/h4-5,8,10-11,13H,6-7H2,1-3H3,(H2,20,21,22,23)
InChIKeyVPNAEKUSCRHLAE-UHFFFAOYSA-N
XLogP4.72
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methylheptan-2-yl)-3-(6-cyano-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(4-chloro-6-methylheptan-2-yl)-3-(6-cyano-1,3-benzothiazol-2-yl)urea (CID 146255119) is 1-(4-chloro-6-methylheptan-2-yl)-3-(6-cyano-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(4-chloro-6-methylheptan-2-yl)-3-(6-cyano-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(4-chloro-6-methylheptan-2-yl)-3-(6-cyano-1,3-benzothiazol-2-yl)urea is CC(C)CC(Cl)CC(C)NC(=O)Nc1nc2ccc(C#N)cc2s1.
What is the InChIKey of 1-(4-chloro-6-methylheptan-2-yl)-3-(6-cyano-1,3-benzothiazol-2-yl)urea?
The InChIKey is VPNAEKUSCRHLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4OS/c1-10(2)6-13(18)7-11(3)20-16(23)22-17-21-14-5-4-12(9-19)8-15(14)24-17/h4-5,8,10-11,13H,6-7H2,1-3H3,(H2,20,21,22,23).
What are the key properties of 1-(4-chloro-6-methylheptan-2-yl)-3-(6-cyano-1,3-benzothiazol-2-yl)urea?
1-(4-chloro-6-methylheptan-2-yl)-3-(6-cyano-1,3-benzothiazol-2-yl)urea has a molecular weight of 364.90 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methylheptan-2-yl)-3-(6-cyano-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 146255119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).