5-[2-(dimethylamino)ethylcarbamoylamino]-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid

C15H26N4O3S2 — CID 18550927

IUPAC5-[2-(dimethylamino)ethylcarbamoylamino]-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid
SMILESCCCCCCSc1nsc(NC(=O)NCCN(C)C)c1C(=O)O
InChIInChI=1S/C15H26N4O3S2/c1-4-5-6-7-10-23-13-11(14(20)21)12(24-18-13)17-15(22)16-8-9-19(2)3/h4-10H2,1-3H3,(H,20,21)(H2,16,17,22)
InChIKeyNMYKWWLVOWSSFD-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.20
Rot. Bonds11

About 5-[2-(dimethylamino)ethylcarbamoylamino]-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid

5-[2-(dimethylamino)ethylcarbamoylamino]-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid (PubChem CID 18550927) has the molecular formula C15H26N4O3S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethylcarbamoylamino]-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethylcarbamoylamino]-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid
PubChem CID18550927
Molecular FormulaC15H26N4O3S2
Molecular Weight374.53 g/mol
Exact Mass374.14
IUPAC Name5-[2-(dimethylamino)ethylcarbamoylamino]-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid
SMILESCCCCCCSc1nsc(NC(=O)NCCN(C)C)c1C(=O)O
InChIInChI=1S/C15H26N4O3S2/c1-4-5-6-7-10-23-13-11(14(20)21)12(24-18-13)17-15(22)16-8-9-19(2)3/h4-10H2,1-3H3,(H,20,21)(H2,16,17,22)
InChIKeyNMYKWWLVOWSSFD-UHFFFAOYSA-N
XLogP3.20
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(ethylcarbamoylamino)-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid
CID 18550839
3-hexylsulfanyl-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54426527
3-benzylsulfanyl-5-(butylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549904
5-(furan-2-ylmethylcarbamoylamino)-3-hexylsulfanyl-1,2-thiazole-4-carboxamide
CID 54305183
5-[(5-methylfuran-2-yl)methylcarbamoylamino]-3-pentylsulfanyl-1,2-thiazole-4-carboxamide
CID 68510966
3-heptoxy-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550201
1-[2-(dimethylamino)ethyl]-3-(2-undecylsulfanylpropyl)urea
CID 118643242
5-(ethylcarbamoylamino)-3-ethylsulfanyl-1,2-thiazole-4-carboxamide
CID 54377306
2-(dodecylcarbamoylamino)-4-methyl-5-(octylcarbamoyl)thiophene-3-carboxylic acid
CID 22053847
3-heptoxy-5-[(3-hydroxy-2,2-dimethylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18549941
5-[2-(dimethylamino)ethylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402590
3-[(2,4-difluorophenyl)methoxy]-5-[6-(dimethylamino)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550146

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethylcarbamoylamino]-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[2-(dimethylamino)ethylcarbamoylamino]-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid (CID 18550927) is 5-[2-(dimethylamino)ethylcarbamoylamino]-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(dimethylamino)ethylcarbamoylamino]-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(dimethylamino)ethylcarbamoylamino]-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid is CCCCCCSc1nsc(NC(=O)NCCN(C)C)c1C(=O)O.
What is the InChIKey of 5-[2-(dimethylamino)ethylcarbamoylamino]-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is NMYKWWLVOWSSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S2/c1-4-5-6-7-10-23-13-11(14(20)21)12(24-18-13)17-15(22)16-8-9-19(2)3/h4-10H2,1-3H3,(H,20,21)(H2,16,17,22).
What are the key properties of 5-[2-(dimethylamino)ethylcarbamoylamino]-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid?
5-[2-(dimethylamino)ethylcarbamoylamino]-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 374.53 g/mol, XLogP of 3.20, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethylcarbamoylamino]-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).