carbamothioic S-acid;methane;2-(1,3-thiazol-2-ylmethylsulfanyl)ethylcarbamothioic S-acid

C9H17N3O2S4 — CID 88679811

IUPACcarbamothioic S-acid;methane;2-(1,3-thiazol-2-ylmethylsulfanyl)ethylcarbamothioic S-acid
SMILESC.NC(=O)S.O=C(S)NCCSCc1nccs1
InChIInChI=1S/C7H10N2OS3.CH3NOS.CH4/c10-7(11)9-1-3-12-5-6-8-2-4-13-6;2-1(3)4;/h2,4H,1,3,5H2,(H2,9,10,11);(H3,2,3,4);1H4
InChIKeyVUZHQCMHPZOHGO-UHFFFAOYSA-N
MW327.52 g/mol
LogP2.65
Rot. Bonds5

About carbamothioic S-acid;methane;2-(1,3-thiazol-2-ylmethylsulfanyl)ethylcarbamothioic S-acid

carbamothioic S-acid;methane;2-(1,3-thiazol-2-ylmethylsulfanyl)ethylcarbamothioic S-acid (PubChem CID 88679811) has the molecular formula C9H17N3O2S4 and a molecular weight of 327.52 g/mol. Its IUPAC name is carbamothioic S-acid;methane;2-(1,3-thiazol-2-ylmethylsulfanyl)ethylcarbamothioic S-acid.

Molecular Properties

Compound Namecarbamothioic S-acid;methane;2-(1,3-thiazol-2-ylmethylsulfanyl)ethylcarbamothioic S-acid
PubChem CID88679811
Molecular FormulaC9H17N3O2S4
Molecular Weight327.52 g/mol
Exact Mass327.02
IUPAC Namecarbamothioic S-acid;methane;2-(1,3-thiazol-2-ylmethylsulfanyl)ethylcarbamothioic S-acid
SMILESC.NC(=O)S.O=C(S)NCCSCc1nccs1
InChIInChI=1S/C7H10N2OS3.CH3NOS.CH4/c10-7(11)9-1-3-12-5-6-8-2-4-13-6;2-1(3)4;/h2,4H,1,3,5H2,(H2,9,10,11);(H3,2,3,4);1H4
InChIKeyVUZHQCMHPZOHGO-UHFFFAOYSA-N
XLogP2.65
TPSA85.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-thiazol-2-ylmethylsulfanyl)acetamide
CID 56981215
2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
CID 20567731
2-(1,3-thiazol-2-ylmethylsulfanyl)ethanamine;dihydrochloride
CID 21446953
3-(methylamino)-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]prop-2-enenitrile
CID 70541836
2-nitro-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]-1-N'-[2-(1,3-thiazol-2-ylmethylsulfinyl)ethyl]ethene-1,1-diamine
CID 70620510
3-(1,3-thiazol-2-yl)propanamide
CID 45121787
2-but-3-ynyl-1-cyano-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
CID 54304952
1-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-nitro-1-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 70542408
2-(1,3-thiazol-2-ylmethylamino)ethylurea
CID 83110656
2-(4-chlorophenyl)sulfonyl-1-N'-prop-2-ynyl-1-N-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethene-1,1-diamine
CID 88787457
2-(4-methylphenyl)sulfonyl-N'-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]ethanimidamide
CID 54339906
1-hydroxy-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
CID 173446355

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;methane;2-(1,3-thiazol-2-ylmethylsulfanyl)ethylcarbamothioic S-acid?
The IUPAC name of carbamothioic S-acid;methane;2-(1,3-thiazol-2-ylmethylsulfanyl)ethylcarbamothioic S-acid (CID 88679811) is carbamothioic S-acid;methane;2-(1,3-thiazol-2-ylmethylsulfanyl)ethylcarbamothioic S-acid.
What is the SMILES notation for carbamothioic S-acid;methane;2-(1,3-thiazol-2-ylmethylsulfanyl)ethylcarbamothioic S-acid?
The canonical SMILES for carbamothioic S-acid;methane;2-(1,3-thiazol-2-ylmethylsulfanyl)ethylcarbamothioic S-acid is C.NC(=O)S.O=C(S)NCCSCc1nccs1.
What is the InChIKey of carbamothioic S-acid;methane;2-(1,3-thiazol-2-ylmethylsulfanyl)ethylcarbamothioic S-acid?
The InChIKey is VUZHQCMHPZOHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS3.CH3NOS.CH4/c10-7(11)9-1-3-12-5-6-8-2-4-13-6;2-1(3)4;/h2,4H,1,3,5H2,(H2,9,10,11);(H3,2,3,4);1H4.
What are the key properties of carbamothioic S-acid;methane;2-(1,3-thiazol-2-ylmethylsulfanyl)ethylcarbamothioic S-acid?
carbamothioic S-acid;methane;2-(1,3-thiazol-2-ylmethylsulfanyl)ethylcarbamothioic S-acid has a molecular weight of 327.52 g/mol, XLogP of 2.65, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;methane;2-(1,3-thiazol-2-ylmethylsulfanyl)ethylcarbamothioic S-acid is sourced from PubChem (CID 88679811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).