1,3-diethyl-1-[methyl(methylcarbamothioyl)amino]thiourea

C8H18N4S2 — CID 91162325

IUPAC1,3-diethyl-1-[methyl(methylcarbamothioyl)amino]thiourea
SMILESCCNC(=S)N(CC)N(C)C(=S)NC
InChIInChI=1S/C8H18N4S2/c1-5-10-8(14)12(6-2)11(4)7(13)9-3/h5-6H2,1-4H3,(H,9,13)(H,10,14)
InChIKeyOWDNVJHJUDKBOM-UHFFFAOYSA-N
MW234.39 g/mol
LogP0.55
Rot. Bonds2

About 1,3-diethyl-1-[methyl(methylcarbamothioyl)amino]thiourea

1,3-diethyl-1-[methyl(methylcarbamothioyl)amino]thiourea (PubChem CID 91162325) has the molecular formula C8H18N4S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 1,3-diethyl-1-[methyl(methylcarbamothioyl)amino]thiourea.

Molecular Properties

Compound Name1,3-diethyl-1-[methyl(methylcarbamothioyl)amino]thiourea
PubChem CID91162325
Molecular FormulaC8H18N4S2
Molecular Weight234.39 g/mol
Exact Mass234.10
IUPAC Name1,3-diethyl-1-[methyl(methylcarbamothioyl)amino]thiourea
SMILESCCNC(=S)N(CC)N(C)C(=S)NC
InChIInChI=1S/C8H18N4S2/c1-5-10-8(14)12(6-2)11(4)7(13)9-3/h5-6H2,1-4H3,(H,9,13)(H,10,14)
InChIKeyOWDNVJHJUDKBOM-UHFFFAOYSA-N
XLogP0.55
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N,N'-1,2-Ethanediylbis(3-ethylthiourea)
CID 52265735
1-ethyl-N1-methylhydrazine-1,2-dicarbothioamide
CID 91723146
1-Amino-1,3-diethylthiourea
CID 55286386
1-(Diethylamino)-1-[2-(dimethylamino)ethyl]-3-(dimethylcarbamothioyl)thiourea
CID 56988931
1,3-Dibutyl-1-(carbamothioylamino)thiourea
CID 57075084
1-[Carbamothioyl(propyl)amino]-1-propylthiourea
CID 57311277
1-Ethyl-3-[(ethylcarbamothioylamino)methyl]thiourea
CID 60031805
1,3-Dibutyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea
CID 87871224
1-[(Carbamothioylamino)-ethylamino]-3-ethylthiourea
CID 88092253
1,1-Bis(diethylamino)-3-(dimethylcarbamothioyl)thiourea
CID 88822084
1,3-Dibutyl-1-[butyl(butylcarbamothioyl)amino]thiourea
CID 89998736
1,3-Diethyl-1-[ethyl(ethylcarbamothioyl)amino]thiourea
CID 89998811

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-1-[methyl(methylcarbamothioyl)amino]thiourea?
The IUPAC name of 1,3-diethyl-1-[methyl(methylcarbamothioyl)amino]thiourea (CID 91162325) is 1,3-diethyl-1-[methyl(methylcarbamothioyl)amino]thiourea.
What is the SMILES notation for 1,3-diethyl-1-[methyl(methylcarbamothioyl)amino]thiourea?
The canonical SMILES for 1,3-diethyl-1-[methyl(methylcarbamothioyl)amino]thiourea is CCNC(=S)N(CC)N(C)C(=S)NC.
What is the InChIKey of 1,3-diethyl-1-[methyl(methylcarbamothioyl)amino]thiourea?
The InChIKey is OWDNVJHJUDKBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4S2/c1-5-10-8(14)12(6-2)11(4)7(13)9-3/h5-6H2,1-4H3,(H,9,13)(H,10,14).
What are the key properties of 1,3-diethyl-1-[methyl(methylcarbamothioyl)amino]thiourea?
1,3-diethyl-1-[methyl(methylcarbamothioyl)amino]thiourea has a molecular weight of 234.39 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-1-[methyl(methylcarbamothioyl)amino]thiourea is sourced from PubChem (CID 91162325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).