1-(4-tert-butylphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea

C18H21N5OS — CID 122275968

IUPAC1-(4-tert-butylphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCc2cn(-c3ccsc3)nn2)cc1
InChIInChI=1S/C18H21N5OS/c1-18(2,3)13-4-6-14(7-5-13)20-17(24)19-10-15-11-23(22-21-15)16-8-9-25-12-16/h4-9,11-12H,10H2,1-3H3,(H2,19,20,24)
InChIKeyUBCCCFFPHYHHNP-UHFFFAOYSA-N
MW355.47 g/mol
LogP3.95
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea

1-(4-tert-butylphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea (PubChem CID 122275968) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
PubChem CID122275968
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name1-(4-tert-butylphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCc2cn(-c3ccsc3)nn2)cc1
InChIInChI=1S/C18H21N5OS/c1-18(2,3)13-4-6-14(7-5-13)20-17(24)19-10-15-11-23(22-21-15)16-8-9-25-12-16/h4-9,11-12H,10H2,1-3H3,(H2,19,20,24)
InChIKeyUBCCCFFPHYHHNP-UHFFFAOYSA-N
XLogP3.95
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea (CID 122275968) is 1-(4-tert-butylphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea is CC(C)(C)c1ccc(NC(=O)NCc2cn(-c3ccsc3)nn2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
The InChIKey is UBCCCFFPHYHHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-18(2,3)13-4-6-14(7-5-13)20-17(24)19-10-15-11-23(22-21-15)16-8-9-25-12-16/h4-9,11-12H,10H2,1-3H3,(H2,19,20,24).
What are the key properties of 1-(4-tert-butylphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea?
1-(4-tert-butylphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea has a molecular weight of 355.47 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[(1-thiophen-3-yltriazol-4-yl)methyl]urea is sourced from PubChem (CID 122275968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).