methyl N-[bis(dimethylamino)methylidenecarbamothioyl]carbamate

C8H16N4O2S — CID 135083719

IUPACmethyl N-[bis(dimethylamino)methylidenecarbamothioyl]carbamate
SMILESCOC(=O)NC(=S)N=C(N(C)C)N(C)C
InChIInChI=1S/C8H16N4O2S/c1-11(2)7(12(3)4)9-6(15)10-8(13)14-5/h1-5H3,(H,10,13,15)
InChIKeyJQUWEIILCRSRHD-UHFFFAOYSA-N
MW232.31 g/mol
LogP0.11
Rot. Bonds

About methyl N-[bis(dimethylamino)methylidenecarbamothioyl]carbamate

methyl N-[bis(dimethylamino)methylidenecarbamothioyl]carbamate (PubChem CID 135083719) has the molecular formula C8H16N4O2S and a molecular weight of 232.31 g/mol. Its IUPAC name is methyl N-[bis(dimethylamino)methylidenecarbamothioyl]carbamate.

Molecular Properties

Compound Namemethyl N-[bis(dimethylamino)methylidenecarbamothioyl]carbamate
PubChem CID135083719
Molecular FormulaC8H16N4O2S
Molecular Weight232.31 g/mol
Exact Mass232.10
IUPAC Namemethyl N-[bis(dimethylamino)methylidenecarbamothioyl]carbamate
SMILESCOC(=O)NC(=S)N=C(N(C)C)N(C)C
InChIInChI=1S/C8H16N4O2S/c1-11(2)7(12(3)4)9-6(15)10-8(13)14-5/h1-5H3,(H,10,13,15)
InChIKeyJQUWEIILCRSRHD-UHFFFAOYSA-N
XLogP0.11
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
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methyl N-(dimethylaminocarbamothioylamino)carbamate
CID 23352303
methyl 3-[bis(dimethylamino)methylideneamino]-2-methylpropanoate;hydroiodide
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N,N'-bis[bis(dimethylamino)methylidene]pentanediamide
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tert-butyl (NE)-N-[dimethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 11087426
methyl 7-[bis(dimethylamino)methylideneamino]heptanoate;hydroiodide
CID 111040562
tert-butyl N-[4-[bis(dimethylamino)methylideneamino]butyl]carbamate;hydroiodide
CID 110027000
2-[bis(dimethylamino)methylideneamino]-N-(2-methoxyethyl)acetamide;hydroiodide
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methyl N-(2-methylpropanoyl)carbamate
CID 59279110
tert-butyl N-[3-[[bis(dimethylamino)methylideneamino]methyl]pentan-3-yl]carbamate;hydroiodide
CID 111757918
methyl N-[(E)-pent-2-enoyl]carbamate
CID 11615207

Frequently Asked Questions

What is the IUPAC name of methyl N-[bis(dimethylamino)methylidenecarbamothioyl]carbamate?
The IUPAC name of methyl N-[bis(dimethylamino)methylidenecarbamothioyl]carbamate (CID 135083719) is methyl N-[bis(dimethylamino)methylidenecarbamothioyl]carbamate.
What is the SMILES notation for methyl N-[bis(dimethylamino)methylidenecarbamothioyl]carbamate?
The canonical SMILES for methyl N-[bis(dimethylamino)methylidenecarbamothioyl]carbamate is COC(=O)NC(=S)N=C(N(C)C)N(C)C.
What is the InChIKey of methyl N-[bis(dimethylamino)methylidenecarbamothioyl]carbamate?
The InChIKey is JQUWEIILCRSRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O2S/c1-11(2)7(12(3)4)9-6(15)10-8(13)14-5/h1-5H3,(H,10,13,15).
What are the key properties of methyl N-[bis(dimethylamino)methylidenecarbamothioyl]carbamate?
methyl N-[bis(dimethylamino)methylidenecarbamothioyl]carbamate has a molecular weight of 232.31 g/mol, XLogP of 0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[bis(dimethylamino)methylidenecarbamothioyl]carbamate is sourced from PubChem (CID 135083719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).