N-[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]ethyl]acetamide

C12H21N5OS — CID 139707667

IUPACN-[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]ethyl]acetamide
SMILESCCCC/N=C(\N)Nc1nc(CCNC(C)=O)cs1
InChIInChI=1S/C12H21N5OS/c1-3-4-6-15-11(13)17-12-16-10(8-19-12)5-7-14-9(2)18/h8H,3-7H2,1-2H3,(H,14,18)(H3,13,15,16,17)
InChIKeyMLMNIOGSEGJAJG-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.35
Rot. Bonds7

About N-[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]ethyl]acetamide

N-[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]ethyl]acetamide (PubChem CID 139707667) has the molecular formula C12H21N5OS and a molecular weight of 283.40 g/mol. Its IUPAC name is N-[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]ethyl]acetamide
PubChem CID139707667
Molecular FormulaC12H21N5OS
Molecular Weight283.40 g/mol
Exact Mass283.15
IUPAC NameN-[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]ethyl]acetamide
SMILESCCCC/N=C(\N)Nc1nc(CCNC(C)=O)cs1
InChIInChI=1S/C12H21N5OS/c1-3-4-6-15-11(13)17-12-16-10(8-19-12)5-7-14-9(2)18/h8H,3-7H2,1-2H3,(H,14,18)(H3,13,15,16,17)
InChIKeyMLMNIOGSEGJAJG-UHFFFAOYSA-N
XLogP1.35
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]ethyl]acetamide (CID 139707667) is N-[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]ethyl]acetamide is CCCC/N=C(\N)Nc1nc(CCNC(C)=O)cs1.
What is the InChIKey of N-[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]ethyl]acetamide?
The InChIKey is MLMNIOGSEGJAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5OS/c1-3-4-6-15-11(13)17-12-16-10(8-19-12)5-7-14-9(2)18/h8H,3-7H2,1-2H3,(H,14,18)(H3,13,15,16,17).
What are the key properties of N-[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]ethyl]acetamide?
N-[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]ethyl]acetamide has a molecular weight of 283.40 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]ethyl]acetamide is sourced from PubChem (CID 139707667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).