1-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-3-(4-methyl-3-prop-1-ynylphenyl)urea

C19H24N4OS — CID 11653331

IUPAC1-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-3-(4-methyl-3-prop-1-ynylphenyl)urea
SMILESCC#Cc1cc(NC(=O)Nc2nc(CN(C)C(C)C)cs2)ccc1C
InChIInChI=1S/C19H24N4OS/c1-6-7-15-10-16(9-8-14(15)4)20-18(24)22-19-21-17(12-25-19)11-23(5)13(2)3/h8-10,12-13H,11H2,1-5H3,(H2,20,21,22,24)
InChIKeyWMBNFSALQCZIQY-UHFFFAOYSA-N
MW356.50 g/mol
LogP4.31
Rot. Bonds5

About 1-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-3-(4-methyl-3-prop-1-ynylphenyl)urea

1-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-3-(4-methyl-3-prop-1-ynylphenyl)urea (PubChem CID 11653331) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-3-(4-methyl-3-prop-1-ynylphenyl)urea.

Molecular Properties

Compound Name1-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-3-(4-methyl-3-prop-1-ynylphenyl)urea
PubChem CID11653331
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name1-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-3-(4-methyl-3-prop-1-ynylphenyl)urea
SMILESCC#Cc1cc(NC(=O)Nc2nc(CN(C)C(C)C)cs2)ccc1C
InChIInChI=1S/C19H24N4OS/c1-6-7-15-10-16(9-8-14(15)4)20-18(24)22-19-21-17(12-25-19)11-23(5)13(2)3/h8-10,12-13H,11H2,1-5H3,(H2,20,21,22,24)
InChIKeyWMBNFSALQCZIQY-UHFFFAOYSA-N
XLogP4.31
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-3-(4-methyl-3-prop-1-ynylphenyl)urea?
The IUPAC name of 1-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-3-(4-methyl-3-prop-1-ynylphenyl)urea (CID 11653331) is 1-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-3-(4-methyl-3-prop-1-ynylphenyl)urea.
What is the SMILES notation for 1-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-3-(4-methyl-3-prop-1-ynylphenyl)urea?
The canonical SMILES for 1-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-3-(4-methyl-3-prop-1-ynylphenyl)urea is CC#Cc1cc(NC(=O)Nc2nc(CN(C)C(C)C)cs2)ccc1C.
What is the InChIKey of 1-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-3-(4-methyl-3-prop-1-ynylphenyl)urea?
The InChIKey is WMBNFSALQCZIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-6-7-15-10-16(9-8-14(15)4)20-18(24)22-19-21-17(12-25-19)11-23(5)13(2)3/h8-10,12-13H,11H2,1-5H3,(H2,20,21,22,24).
What are the key properties of 1-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-3-(4-methyl-3-prop-1-ynylphenyl)urea?
1-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-3-(4-methyl-3-prop-1-ynylphenyl)urea has a molecular weight of 356.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-3-(4-methyl-3-prop-1-ynylphenyl)urea is sourced from PubChem (CID 11653331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).