N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

C14H25N5OS — CID 111150535

IUPACN-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCCC/N=C(\NCC)NCCNC(=O)c1scnc1C
InChIInChI=1S/C14H25N5OS/c1-4-6-7-17-14(15-5-2)18-9-8-16-13(20)12-11(3)19-10-21-12/h10H,4-9H2,1-3H3,(H,16,20)(H2,15,17,18)
InChIKeyVYHSYALDXRRMJD-UHFFFAOYSA-N
MW311.46 g/mol
LogP1.54
Rot. Bonds8

About N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 111150535) has the molecular formula C14H25N5OS and a molecular weight of 311.46 g/mol. Its IUPAC name is N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID111150535
Molecular FormulaC14H25N5OS
Molecular Weight311.46 g/mol
Exact Mass311.18
IUPAC NameN-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCCC/N=C(\NCC)NCCNC(=O)c1scnc1C
InChIInChI=1S/C14H25N5OS/c1-4-6-7-17-14(15-5-2)18-9-8-16-13(20)12-11(3)19-10-21-12/h10H,4-9H2,1-3H3,(H,16,20)(H2,15,17,18)
InChIKeyVYHSYALDXRRMJD-UHFFFAOYSA-N
XLogP1.54
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.46
LogP ≤ 51.54
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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Related Compounds

N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111150534
N-[2-[[N'-[2-(3,5-dimethylphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111648717
N-butyl-4-methyl-1,3-thiazole-5-carboxamide
CID 110848200
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111882722
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111356761
N-[2-[[N'-[2-(3-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111358812
N-[2-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 109470380
N-[2-[[N'-(2,2-diethyl-4-hydroxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111715886
N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111705245
N-[2-[[N-ethyl-N'-[2-(3-methoxy-4-methylphenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111588610
N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 110992084
N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111900466

Frequently Asked Questions

What is the IUPAC name of N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 111150535) is N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is CCCC/N=C(\NCC)NCCNC(=O)c1scnc1C.
What is the InChIKey of N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is VYHSYALDXRRMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5OS/c1-4-6-7-17-14(15-5-2)18-9-8-16-13(20)12-11(3)19-10-21-12/h10H,4-9H2,1-3H3,(H,16,20)(H2,15,17,18).
What are the key properties of N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 311.46 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 111150535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).