diethylcarbamodithioic acid;2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole

C15H29N5S4 — CID 54607870

IUPACdiethylcarbamodithioic acid;2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole
SMILESC(CCSC1=NCCN1)CSC1=NCCN1.CCN(CC)C(=S)S
InChIInChI=1S/C10H18N4S2.C5H11NS2/c1(7-15-9-11-3-4-12-9)2-8-16-10-13-5-6-14-10;1-3-6(4-2)5(7)8/h1-8H2,(H,11,12)(H,13,14);3-4H2,1-2H3,(H,7,8)
InChIKeyAVUOBSYRMNUVHG-UHFFFAOYSA-N
MW407.70 g/mol
LogP2.69
Rot. Bonds7

About diethylcarbamodithioic acid;2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole

diethylcarbamodithioic acid;2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole (PubChem CID 54607870) has the molecular formula C15H29N5S4 and a molecular weight of 407.70 g/mol. Its IUPAC name is diethylcarbamodithioic acid;2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Namediethylcarbamodithioic acid;2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole
PubChem CID54607870
Molecular FormulaC15H29N5S4
Molecular Weight407.70 g/mol
Exact Mass407.13
IUPAC Namediethylcarbamodithioic acid;2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole
SMILESC(CCSC1=NCCN1)CSC1=NCCN1.CCN(CC)C(=S)S
InChIInChI=1S/C10H18N4S2.C5H11NS2/c1(7-15-9-11-3-4-12-9)2-8-16-10-13-5-6-14-10;1-3-6(4-2)5(7)8/h1-8H2,(H,11,12)(H,13,14);3-4H2,1-2H3,(H,7,8)
InChIKeyAVUOBSYRMNUVHG-UHFFFAOYSA-N
XLogP2.69
TPSA52.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.70
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2'-(Butane-1,4-diyldisulfanediyl)di(4,5-dihydro-1H-imidazole)--hydrogen bromide (1/1)
CID 54602983
2-Imidazoline,2'-(trimethylenedithio)di-, dihydrobromide
CID 54605061
2-{[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 410052
N,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)ethane-1,2-diamine
CID 3086769
N,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]ethyl]ethane-1,2-diamine
CID 3086771
2-[3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propylsulfanyl]-4,5-dihydro-1H-imidazole
CID 409193
2-[5-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)pentylsulfanyl]-4,5-dihydro-1H-imidazole
CID 410474
3-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]-N-methyl-1,3-thiazolidin-2-imine
CID 4135361
N',N'-diethyl-N-(5-ethyl-4,5-dihydro-1,3-thiazol-2-yl)ethane-1,2-diamine
CID 116240768
N'-ethyl-N-(5-ethyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-methylethane-1,2-diamine
CID 116241434

Frequently Asked Questions

What is the IUPAC name of diethylcarbamodithioic acid;2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole?
The IUPAC name of diethylcarbamodithioic acid;2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole (CID 54607870) is diethylcarbamodithioic acid;2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for diethylcarbamodithioic acid;2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for diethylcarbamodithioic acid;2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole is C(CCSC1=NCCN1)CSC1=NCCN1.CCN(CC)C(=S)S.
What is the InChIKey of diethylcarbamodithioic acid;2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole?
The InChIKey is AVUOBSYRMNUVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S2.C5H11NS2/c1(7-15-9-11-3-4-12-9)2-8-16-10-13-5-6-14-10;1-3-6(4-2)5(7)8/h1-8H2,(H,11,12)(H,13,14);3-4H2,1-2H3,(H,7,8).
What are the key properties of diethylcarbamodithioic acid;2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole?
diethylcarbamodithioic acid;2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole has a molecular weight of 407.70 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethylcarbamodithioic acid;2-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)butylsulfanyl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 54607870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).