[6-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-5-methyl-2-pyridinyl]urea

C15H21N7OS — CID 67869925

IUPAC[6-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-5-methyl-2-pyridinyl]urea
SMILESCCCC/N=C(\N)Nc1nc(-c2nc(NC(N)=O)ccc2C)cs1
InChIInChI=1S/C15H21N7OS/c1-3-4-7-18-13(16)22-15-19-10(8-24-15)12-9(2)5-6-11(20-12)21-14(17)23/h5-6,8H,3-4,7H2,1-2H3,(H3,16,18,19,22)(H3,17,20,21,23)
InChIKeyZLMWJMSNGRVPAI-UHFFFAOYSA-N
MW347.45 g/mol
LogP2.53
Rot. Bonds6

About [6-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-5-methyl-2-pyridinyl]urea

[6-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-5-methyl-2-pyridinyl]urea (PubChem CID 67869925) has the molecular formula C15H21N7OS and a molecular weight of 347.45 g/mol. Its IUPAC name is [6-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-5-methyl-2-pyridinyl]urea.

Molecular Properties

Compound Name[6-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-5-methyl-2-pyridinyl]urea
PubChem CID67869925
Molecular FormulaC15H21N7OS
Molecular Weight347.45 g/mol
Exact Mass347.15
IUPAC Name[6-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-5-methyl-2-pyridinyl]urea
SMILESCCCC/N=C(\N)Nc1nc(-c2nc(NC(N)=O)ccc2C)cs1
InChIInChI=1S/C15H21N7OS/c1-3-4-7-18-13(16)22-15-19-10(8-24-15)12-9(2)5-6-11(20-12)21-14(17)23/h5-6,8H,3-4,7H2,1-2H3,(H3,16,18,19,22)(H3,17,20,21,23)
InChIKeyZLMWJMSNGRVPAI-UHFFFAOYSA-N
XLogP2.53
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-5-methyl-2-pyridinyl]urea?
The IUPAC name of [6-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-5-methyl-2-pyridinyl]urea (CID 67869925) is [6-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-5-methyl-2-pyridinyl]urea.
What is the SMILES notation for [6-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-5-methyl-2-pyridinyl]urea?
The canonical SMILES for [6-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-5-methyl-2-pyridinyl]urea is CCCC/N=C(\N)Nc1nc(-c2nc(NC(N)=O)ccc2C)cs1.
What is the InChIKey of [6-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-5-methyl-2-pyridinyl]urea?
The InChIKey is ZLMWJMSNGRVPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7OS/c1-3-4-7-18-13(16)22-15-19-10(8-24-15)12-9(2)5-6-11(20-12)21-14(17)23/h5-6,8H,3-4,7H2,1-2H3,(H3,16,18,19,22)(H3,17,20,21,23).
What are the key properties of [6-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-5-methyl-2-pyridinyl]urea?
[6-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-5-methyl-2-pyridinyl]urea has a molecular weight of 347.45 g/mol, XLogP of 2.53, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-5-methyl-2-pyridinyl]urea is sourced from PubChem (CID 67869925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).