1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea

C17H20N4OS — CID 71992691

IUPAC1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1nc(C)c(CNC(=O)Nc2ccc(C(C)(C)C#N)cc2)s1
InChIInChI=1S/C17H20N4OS/c1-11-15(23-12(2)20-11)9-19-16(22)21-14-7-5-13(6-8-14)17(3,4)10-18/h5-8H,9H2,1-4H3,(H2,19,21,22)
InChIKeyRMFJFPHOATUFMQ-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.88
Rot. Bonds4

About 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea

1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 71992691) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID71992691
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1nc(C)c(CNC(=O)Nc2ccc(C(C)(C)C#N)cc2)s1
InChIInChI=1S/C17H20N4OS/c1-11-15(23-12(2)20-11)9-19-16(22)21-14-7-5-13(6-8-14)17(3,4)10-18/h5-8H,9H2,1-4H3,(H2,19,21,22)
InChIKeyRMFJFPHOATUFMQ-UHFFFAOYSA-N
XLogP3.88
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea (CID 71992691) is 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea is Cc1nc(C)c(CNC(=O)Nc2ccc(C(C)(C)C#N)cc2)s1.
What is the InChIKey of 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is RMFJFPHOATUFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-11-15(23-12(2)20-11)9-19-16(22)21-14-7-5-13(6-8-14)17(3,4)10-18/h5-8H,9H2,1-4H3,(H2,19,21,22).
What are the key properties of 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea?
1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 328.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 71992691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).