1-methyl-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea

C17H25N5OS — CID 122565676

IUPAC1-methyl-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea
SMILESCCCn1cnnc1CN(C)C(=O)NCc1csc2c1CCCC2
InChIInChI=1S/C17H25N5OS/c1-3-8-22-12-19-20-16(22)10-21(2)17(23)18-9-13-11-24-15-7-5-4-6-14(13)15/h11-12H,3-10H2,1-2H3,(H,18,23)
InChIKeyIOQVULKGJYVDKY-UHFFFAOYSA-N
MW347.49 g/mol
LogP2.97
Rot. Bonds6

About 1-methyl-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea

1-methyl-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea (PubChem CID 122565676) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is 1-methyl-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea
PubChem CID122565676
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name1-methyl-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea
SMILESCCCn1cnnc1CN(C)C(=O)NCc1csc2c1CCCC2
InChIInChI=1S/C17H25N5OS/c1-3-8-22-12-19-20-16(22)10-21(2)17(23)18-9-13-11-24-15-7-5-4-6-14(13)15/h11-12H,3-10H2,1-2H3,(H,18,23)
InChIKeyIOQVULKGJYVDKY-UHFFFAOYSA-N
XLogP2.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea?
The IUPAC name of 1-methyl-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea (CID 122565676) is 1-methyl-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea.
What is the SMILES notation for 1-methyl-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea?
The canonical SMILES for 1-methyl-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea is CCCn1cnnc1CN(C)C(=O)NCc1csc2c1CCCC2.
What is the InChIKey of 1-methyl-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea?
The InChIKey is IOQVULKGJYVDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-3-8-22-12-19-20-16(22)10-21(2)17(23)18-9-13-11-24-15-7-5-4-6-14(13)15/h11-12H,3-10H2,1-2H3,(H,18,23).
What are the key properties of 1-methyl-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea?
1-methyl-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea has a molecular weight of 347.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)urea is sourced from PubChem (CID 122565676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).