(5-methoxycarbonylsulfanyl-1,3,4-thiadiazol-2-yl)carbamic acid

C5H5N3O4S2 — CID 145193215

IUPAC(5-methoxycarbonylsulfanyl-1,3,4-thiadiazol-2-yl)carbamic acid
SMILESCOC(=O)Sc1nnc(NC(=O)O)s1
InChIInChI=1S/C5H5N3O4S2/c1-12-5(11)14-4-8-7-2(13-4)6-3(9)10/h1H3,(H,6,7)(H,9,10)
InChIKeyRLHDRADMZLDSPL-UHFFFAOYSA-N
MW235.25 g/mol
LogP1.49
Rot. Bonds2

About (5-methoxycarbonylsulfanyl-1,3,4-thiadiazol-2-yl)carbamic acid

(5-methoxycarbonylsulfanyl-1,3,4-thiadiazol-2-yl)carbamic acid (PubChem CID 145193215) has the molecular formula C5H5N3O4S2 and a molecular weight of 235.25 g/mol. Its IUPAC name is (5-methoxycarbonylsulfanyl-1,3,4-thiadiazol-2-yl)carbamic acid.

Molecular Properties

Compound Name(5-methoxycarbonylsulfanyl-1,3,4-thiadiazol-2-yl)carbamic acid
PubChem CID145193215
Molecular FormulaC5H5N3O4S2
Molecular Weight235.25 g/mol
Exact Mass234.97
IUPAC Name(5-methoxycarbonylsulfanyl-1,3,4-thiadiazol-2-yl)carbamic acid
SMILESCOC(=O)Sc1nnc(NC(=O)O)s1
InChIInChI=1S/C5H5N3O4S2/c1-12-5(11)14-4-8-7-2(13-4)6-3(9)10/h1H3,(H,6,7)(H,9,10)
InChIKeyRLHDRADMZLDSPL-UHFFFAOYSA-N
XLogP1.49
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-1,3,4-thiadiazol-2-yl)carbamic acid
CID 69158833
(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamic acid
CID 68796251
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxyacetic acid
CID 175149624
N-[5-[(4-methoxyphenyl)disulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 71681556
methyl 2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 41017055
1-(2-chloroethyl)-3-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 71364568
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 5149159
S-[5-[(4-methoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate
CID 3033724
N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6919150
2-[[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]acetyl]amino]acetic acid
CID 107642562
2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285334
2-methoxy-N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 3224578

Frequently Asked Questions

What is the IUPAC name of (5-methoxycarbonylsulfanyl-1,3,4-thiadiazol-2-yl)carbamic acid?
The IUPAC name of (5-methoxycarbonylsulfanyl-1,3,4-thiadiazol-2-yl)carbamic acid (CID 145193215) is (5-methoxycarbonylsulfanyl-1,3,4-thiadiazol-2-yl)carbamic acid.
What is the SMILES notation for (5-methoxycarbonylsulfanyl-1,3,4-thiadiazol-2-yl)carbamic acid?
The canonical SMILES for (5-methoxycarbonylsulfanyl-1,3,4-thiadiazol-2-yl)carbamic acid is COC(=O)Sc1nnc(NC(=O)O)s1.
What is the InChIKey of (5-methoxycarbonylsulfanyl-1,3,4-thiadiazol-2-yl)carbamic acid?
The InChIKey is RLHDRADMZLDSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4S2/c1-12-5(11)14-4-8-7-2(13-4)6-3(9)10/h1H3,(H,6,7)(H,9,10).
What are the key properties of (5-methoxycarbonylsulfanyl-1,3,4-thiadiazol-2-yl)carbamic acid?
(5-methoxycarbonylsulfanyl-1,3,4-thiadiazol-2-yl)carbamic acid has a molecular weight of 235.25 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycarbonylsulfanyl-1,3,4-thiadiazol-2-yl)carbamic acid is sourced from PubChem (CID 145193215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).