1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea

C16H22N4O2S — CID 71857886

IUPAC1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea
SMILESCNc1nc(CNC(=O)Nc2ccc(OC(C)C)cc2C)cs1
InChIInChI=1S/C16H22N4O2S/c1-10(2)22-13-5-6-14(11(3)7-13)20-15(21)18-8-12-9-23-16(17-4)19-12/h5-7,9-10H,8H2,1-4H3,(H,17,19)(H2,18,20,21)
InChIKeyMCBAEKFOBZMHTQ-UHFFFAOYSA-N
MW334.45 g/mol
LogP3.60
Rot. Bonds6

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

1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea (PubChem CID 71857886) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea.

Molecular Properties

Compound Name1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea
PubChem CID71857886
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea
SMILESCNc1nc(CNC(=O)Nc2ccc(OC(C)C)cc2C)cs1
InChIInChI=1S/C16H22N4O2S/c1-10(2)22-13-5-6-14(11(3)7-13)20-15(21)18-8-12-9-23-16(17-4)19-12/h5-7,9-10H,8H2,1-4H3,(H,17,19)(H2,18,20,21)
InChIKeyMCBAEKFOBZMHTQ-UHFFFAOYSA-N
XLogP3.60
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea?
The IUPAC name of 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea (CID 71857886) is 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea.
What is the SMILES notation for 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea?
The canonical SMILES for 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea is CNc1nc(CNC(=O)Nc2ccc(OC(C)C)cc2C)cs1.
What is the InChIKey of 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea?
The InChIKey is MCBAEKFOBZMHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-10(2)22-13-5-6-14(11(3)7-13)20-15(21)18-8-12-9-23-16(17-4)19-12/h5-7,9-10H,8H2,1-4H3,(H,17,19)(H2,18,20,21).
What are the key properties of 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea?
1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea has a molecular weight of 334.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea is sourced from PubChem (CID 71857886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).