methyl N-[1-(1H-pyrrol-2-yl)ethylideneamino]carbamodithioate

C8H11N3S2 — CID 4284798

IUPACmethyl N-[1-(1H-pyrrol-2-yl)ethylideneamino]carbamodithioate
SMILESCSC(=S)NN=C(C)c1ccc[nH]1
InChIInChI=1S/C8H11N3S2/c1-6(7-4-3-5-9-7)10-11-8(12)13-2/h3-5,9H,1-2H3,(H,11,12)
InChIKeyCFBDUNSNXPXLAT-UHFFFAOYSA-N
MW213.33 g/mol
LogP1.98
Rot. Bonds2

About methyl N-[1-(1H-pyrrol-2-yl)ethylideneamino]carbamodithioate

methyl N-[1-(1H-pyrrol-2-yl)ethylideneamino]carbamodithioate (PubChem CID 4284798) has the molecular formula C8H11N3S2 and a molecular weight of 213.33 g/mol. Its IUPAC name is methyl N-[1-(1H-pyrrol-2-yl)ethylideneamino]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[1-(1H-pyrrol-2-yl)ethylideneamino]carbamodithioate
PubChem CID4284798
Molecular FormulaC8H11N3S2
Molecular Weight213.33 g/mol
Exact Mass213.04
IUPAC Namemethyl N-[1-(1H-pyrrol-2-yl)ethylideneamino]carbamodithioate
SMILESCSC(=S)NN=C(C)c1ccc[nH]1
InChIInChI=1S/C8H11N3S2/c1-6(7-4-3-5-9-7)10-11-8(12)13-2/h3-5,9H,1-2H3,(H,11,12)
InChIKeyCFBDUNSNXPXLAT-UHFFFAOYSA-N
XLogP1.98
TPSA40.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

bis(methyl N-(1-phenylethylideneamino)carbamodithioate);palladium
CID 50912150
4-amino-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide
CID 135797119
2-bromo-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]benzamide
CID 135775128
2-(2-oxo-1-pyridinyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]acetamide
CID 135702535
2,4-dimethyl-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-1,3-thiazole-5-carboxamide
CID 162738403
cobalt;bis(methyl N-(benzhydrylideneamino)carbamodithioate)
CID 50910839
dichlororhodium;methyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate;hydroxide
CID 50911516
methyl N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]carbamodithioate
CID 135458125
5-methyl-1-(4-methylphenyl)-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]triazole-4-carboxamide;hydrate
CID 139052371
methyl N-[(E)-1-pyrazin-2-ylethylideneamino]carbamodithioate
CID 13157216
N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
CID 9026979
N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 135749613

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(1H-pyrrol-2-yl)ethylideneamino]carbamodithioate?
The IUPAC name of methyl N-[1-(1H-pyrrol-2-yl)ethylideneamino]carbamodithioate (CID 4284798) is methyl N-[1-(1H-pyrrol-2-yl)ethylideneamino]carbamodithioate.
What is the SMILES notation for methyl N-[1-(1H-pyrrol-2-yl)ethylideneamino]carbamodithioate?
The canonical SMILES for methyl N-[1-(1H-pyrrol-2-yl)ethylideneamino]carbamodithioate is CSC(=S)NN=C(C)c1ccc[nH]1.
What is the InChIKey of methyl N-[1-(1H-pyrrol-2-yl)ethylideneamino]carbamodithioate?
The InChIKey is CFBDUNSNXPXLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S2/c1-6(7-4-3-5-9-7)10-11-8(12)13-2/h3-5,9H,1-2H3,(H,11,12).
What are the key properties of methyl N-[1-(1H-pyrrol-2-yl)ethylideneamino]carbamodithioate?
methyl N-[1-(1H-pyrrol-2-yl)ethylideneamino]carbamodithioate has a molecular weight of 213.33 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(1H-pyrrol-2-yl)ethylideneamino]carbamodithioate is sourced from PubChem (CID 4284798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).