N-[3-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]propyl]acetamide

C14H25N5OS — CID 139707671

IUPACN-[3-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]propyl]acetamide
SMILESCC(=O)NCCCc1csc(N/C(N)=N/CCC(C)C)n1
InChIInChI=1S/C14H25N5OS/c1-10(2)6-8-17-13(15)19-14-18-12(9-21-14)5-4-7-16-11(3)20/h9-10H,4-8H2,1-3H3,(H,16,20)(H3,15,17,18,19)
InChIKeySVORWWFSMLGCCY-UHFFFAOYSA-N
MW311.46 g/mol
LogP1.98
Rot. Bonds8

About N-[3-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]propyl]acetamide

N-[3-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]propyl]acetamide (PubChem CID 139707671) has the molecular formula C14H25N5OS and a molecular weight of 311.46 g/mol. Its IUPAC name is N-[3-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]propyl]acetamide
PubChem CID139707671
Molecular FormulaC14H25N5OS
Molecular Weight311.46 g/mol
Exact Mass311.18
IUPAC NameN-[3-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]propyl]acetamide
SMILESCC(=O)NCCCc1csc(N/C(N)=N/CCC(C)C)n1
InChIInChI=1S/C14H25N5OS/c1-10(2)6-8-17-13(15)19-14-18-12(9-21-14)5-4-7-16-11(3)20/h9-10H,4-8H2,1-3H3,(H,16,20)(H3,15,17,18,19)
InChIKeySVORWWFSMLGCCY-UHFFFAOYSA-N
XLogP1.98
TPSA92.40 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 ≤ 51.98
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

2-acetamidoethyl 2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylate
CID 139707661
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
(Z)-but-2-enedioic acid;1-cyano-2-methyl-3-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine
CID 88701578
(Z)-but-2-enedioic acid;1-[4-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]-2-methyl-3-methylsulfonylguanidine
CID 88701159
N-[[6-[2-[(N'-pentylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide
CID 18956283
N-[[6-[2-[[N'-(3-methoxypropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide
CID 67870196
N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 59004582
2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 139707658
1-[4-(5-aminopentyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298861
N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methylpentanamide
CID 138577108
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 43140266
2-[4-[3-(2-acetamido-1,3-thiazol-4-yl)propyl]phenyl]ethyliminomethylcarbamic acid
CID 87597745

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]propyl]acetamide?
The IUPAC name of N-[3-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]propyl]acetamide (CID 139707671) is N-[3-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]propyl]acetamide?
The canonical SMILES for N-[3-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]propyl]acetamide is CC(=O)NCCCc1csc(N/C(N)=N/CCC(C)C)n1.
What is the InChIKey of N-[3-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]propyl]acetamide?
The InChIKey is SVORWWFSMLGCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5OS/c1-10(2)6-8-17-13(15)19-14-18-12(9-21-14)5-4-7-16-11(3)20/h9-10H,4-8H2,1-3H3,(H,16,20)(H3,15,17,18,19).
What are the key properties of N-[3-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]propyl]acetamide?
N-[3-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]propyl]acetamide has a molecular weight of 311.46 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[N'-(3-methylbutyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]propyl]acetamide is sourced from PubChem (CID 139707671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).