1-(1H-imidazol-2-ylmethylsulfanyl)ethyl carbamodithioate

C7H11N3S3 — CID 21400628

IUPAC1-(1H-imidazol-2-ylmethylsulfanyl)ethyl carbamodithioate
SMILESCC(SCc1ncc[nH]1)SC(N)=S
InChIInChI=1S/C7H11N3S3/c1-5(13-7(8)11)12-4-6-9-2-3-10-6/h2-3,5H,4H2,1H3,(H2,8,11)(H,9,10)
InChIKeyQTNOTASWOAPDPQ-UHFFFAOYSA-N
MW233.39 g/mol
LogP1.97
Rot. Bonds4

About 1-(1H-imidazol-2-ylmethylsulfanyl)ethyl carbamodithioate

1-(1H-imidazol-2-ylmethylsulfanyl)ethyl carbamodithioate (PubChem CID 21400628) has the molecular formula C7H11N3S3 and a molecular weight of 233.39 g/mol. Its IUPAC name is 1-(1H-imidazol-2-ylmethylsulfanyl)ethyl carbamodithioate.

Molecular Properties

Compound Name1-(1H-imidazol-2-ylmethylsulfanyl)ethyl carbamodithioate
PubChem CID21400628
Molecular FormulaC7H11N3S3
Molecular Weight233.39 g/mol
Exact Mass233.01
IUPAC Name1-(1H-imidazol-2-ylmethylsulfanyl)ethyl carbamodithioate
SMILESCC(SCc1ncc[nH]1)SC(N)=S
InChIInChI=1S/C7H11N3S3/c1-5(13-7(8)11)12-4-6-9-2-3-10-6/h2-3,5H,4H2,1H3,(H2,8,11)(H,9,10)
InChIKeyQTNOTASWOAPDPQ-UHFFFAOYSA-N
XLogP1.97
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(1H-imidazol-2-ylmethylsulfanyl)ethylthiourea
CID 22765373
1-(1H-imidazol-2-ylmethyl)-1-methylthiourea
CID 64511696
2-(1H-imidazol-2-ylmethylsulfanyl)aniline
CID 130603993
1H-imidazol-2-ylmethylsulfanylalumane
CID 154560306
2-(tert-butylsulfanylmethyl)-1H-imidazole
CID 126997669
2-hexadecyl-1H-imidazole;urea
CID 174763574
2-(2-methylpropyl)-1H-imidazole;dihydrochloride
CID 170357804
2-ethyl-1H-imidazole;methanol
CID 176573862
2-(2-bromopropyl)-1H-imidazole
CID 61096377
1H-imidazol-2-ylmethyl (2S)-2-hydroxypropanoate
CID 129322465
N'-(1H-imidazol-2-ylmethyl)ethanimidamide
CID 64523221
2-octyl-1H-imidazole
CID 18347297

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-ylmethylsulfanyl)ethyl carbamodithioate?
The IUPAC name of 1-(1H-imidazol-2-ylmethylsulfanyl)ethyl carbamodithioate (CID 21400628) is 1-(1H-imidazol-2-ylmethylsulfanyl)ethyl carbamodithioate.
What is the SMILES notation for 1-(1H-imidazol-2-ylmethylsulfanyl)ethyl carbamodithioate?
The canonical SMILES for 1-(1H-imidazol-2-ylmethylsulfanyl)ethyl carbamodithioate is CC(SCc1ncc[nH]1)SC(N)=S.
What is the InChIKey of 1-(1H-imidazol-2-ylmethylsulfanyl)ethyl carbamodithioate?
The InChIKey is QTNOTASWOAPDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S3/c1-5(13-7(8)11)12-4-6-9-2-3-10-6/h2-3,5H,4H2,1H3,(H2,8,11)(H,9,10).
What are the key properties of 1-(1H-imidazol-2-ylmethylsulfanyl)ethyl carbamodithioate?
1-(1H-imidazol-2-ylmethylsulfanyl)ethyl carbamodithioate has a molecular weight of 233.39 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-ylmethylsulfanyl)ethyl carbamodithioate is sourced from PubChem (CID 21400628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).