3-hexylsulfanyl-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide

C14H24N4O3S2 — CID 54426527

IUPAC3-hexylsulfanyl-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESCCCCCCSc1nsc(NC(=O)NCC(C)O)c1C(N)=O
InChIInChI=1S/C14H24N4O3S2/c1-3-4-5-6-7-22-13-10(11(15)20)12(23-18-13)17-14(21)16-8-9(2)19/h9,19H,3-8H2,1-2H3,(H2,15,20)(H2,16,17,21)
InChIKeyWEMHKLXCABMPSS-UHFFFAOYSA-N
MW360.51 g/mol
LogP2.42
Rot. Bonds10

About 3-hexylsulfanyl-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide

3-hexylsulfanyl-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide (PubChem CID 54426527) has the molecular formula C14H24N4O3S2 and a molecular weight of 360.51 g/mol. Its IUPAC name is 3-hexylsulfanyl-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-hexylsulfanyl-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide
PubChem CID54426527
Molecular FormulaC14H24N4O3S2
Molecular Weight360.51 g/mol
Exact Mass360.13
IUPAC Name3-hexylsulfanyl-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESCCCCCCSc1nsc(NC(=O)NCC(C)O)c1C(N)=O
InChIInChI=1S/C14H24N4O3S2/c1-3-4-5-6-7-22-13-10(11(15)20)12(23-18-13)17-14(21)16-8-9(2)19/h9,19H,3-8H2,1-2H3,(H2,15,20)(H2,16,17,21)
InChIKeyWEMHKLXCABMPSS-UHFFFAOYSA-N
XLogP2.42
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-Hydroxyazetidine-1-carbonyl)amino]-3-pentylsulfanyl-1,2-thiazole-4-carboxylic acid
CID 18549860
5-(Methylcarbamoylamino)-3-propylsulfanyl-1,2-thiazole-4-carboxamide
CID 18549998
5-(Methylcarbamoylamino)-3-propan-2-ylsulfanyl-1,2-thiazole-4-carboxamide
CID 18550161
2-[(4-Carbamoyl-3-pentylsulfanyl-1,2-thiazol-5-yl)carbamoylamino]acetic acid
CID 18550317
3-Hexylsulfanyl-5-(propylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550537
5-(2,3-Dihydroxypropylcarbamoylamino)-3-hexylsulfanyl-1,2-thiazole-4-carboxylic acid
CID 18550544
1-Methyl-3-(4-carbamoyl-3-(ethylthio)-5-isothiazolyl)urea
CID 18550614
1,1-Dimethyl-3-(4-carbamoyl-3-(ethylthio)-5-isothiazolyl)urea
CID 18550636
5-(Dimethylcarbamoylamino)-3-propylsulfanyl-1,2-thiazole-4-carboxamide
CID 18550644
3-Hexylsulfanyl-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550651
3-Hexylsulfanyl-5-(2-hydroxyethylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550713
3-Hexylsulfanyl-5-(4-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550779

Frequently Asked Questions

What is the IUPAC name of 3-hexylsulfanyl-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-hexylsulfanyl-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide (CID 54426527) is 3-hexylsulfanyl-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-hexylsulfanyl-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-hexylsulfanyl-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide is CCCCCCSc1nsc(NC(=O)NCC(C)O)c1C(N)=O.
What is the InChIKey of 3-hexylsulfanyl-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The InChIKey is WEMHKLXCABMPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3S2/c1-3-4-5-6-7-22-13-10(11(15)20)12(23-18-13)17-14(21)16-8-9(2)19/h9,19H,3-8H2,1-2H3,(H2,15,20)(H2,16,17,21).
What are the key properties of 3-hexylsulfanyl-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
3-hexylsulfanyl-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 360.51 g/mol, XLogP of 2.42, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanyl-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 54426527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).