benzyl N-[(Z)-1-pyridin-2-ylethylideneamino]carbamodithioate;benzyl N-[(E)-1-pyridin-2-ylethylideneamino]carbamodithioate;dimethyltin

C32H36N6S4Sn — CID 20843990

IUPACbenzyl N-[(Z)-1-pyridin-2-ylethylideneamino]carbamodithioate;benzyl N-[(E)-1-pyridin-2-ylethylideneamino]carbamodithioate;dimethyltin
SMILESC/C(=N/NC(=S)SCc1ccccc1)c1ccccn1.C/C(=N\NC(=S)SCc1ccccc1)c1ccccn1.C[Sn]C
InChIInChI=1S/2C15H15N3S2.2CH3.Sn/c2*1-12(14-9-5-6-10-16-14)17-18-15(19)20-11-13-7-3-2-4-8-13;;;/h2*2-10H,11H2,1H3,(H,18,19);2*1H3;/b17-12+;17-12-;;;
InChIKeyRQMHXZJFHLZGKF-LDQSNFCSSA-N
MW751.66 g/mol
LogP8.01
Rot. Bonds8

About benzyl N-[(Z)-1-pyridin-2-ylethylideneamino]carbamodithioate;benzyl N-[(E)-1-pyridin-2-ylethylideneamino]carbamodithioate;dimethyltin

benzyl N-[(Z)-1-pyridin-2-ylethylideneamino]carbamodithioate;benzyl N-[(E)-1-pyridin-2-ylethylideneamino]carbamodithioate;dimethyltin (PubChem CID 20843990) has the molecular formula C32H36N6S4Sn and a molecular weight of 751.66 g/mol. Its IUPAC name is benzyl N-[(Z)-1-pyridin-2-ylethylideneamino]carbamodithioate;benzyl N-[(E)-1-pyridin-2-ylethylideneamino]carbamodithioate;dimethyltin.

Molecular Properties

Compound Namebenzyl N-[(Z)-1-pyridin-2-ylethylideneamino]carbamodithioate;benzyl N-[(E)-1-pyridin-2-ylethylideneamino]carbamodithioate;dimethyltin
PubChem CID20843990
Molecular FormulaC32H36N6S4Sn
Molecular Weight751.66 g/mol
Exact Mass752.09
IUPAC Namebenzyl N-[(Z)-1-pyridin-2-ylethylideneamino]carbamodithioate;benzyl N-[(E)-1-pyridin-2-ylethylideneamino]carbamodithioate;dimethyltin
SMILESC/C(=N/NC(=S)SCc1ccccc1)c1ccccn1.C/C(=N\NC(=S)SCc1ccccc1)c1ccccn1.C[Sn]C
InChIInChI=1S/2C15H15N3S2.2CH3.Sn/c2*1-12(14-9-5-6-10-16-14)17-18-15(19)20-11-13-7-3-2-4-8-13;;;/h2*2-10H,11H2,1H3,(H,18,19);2*1H3;/b17-12+;17-12-;;;
InChIKeyRQMHXZJFHLZGKF-LDQSNFCSSA-N
XLogP8.01
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.66
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);copper
CID 50911424
bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);zinc
CID 50919422
1-methyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005983
(4-methylphenyl)methyl N-[(Z)-1-(5-methyl-2-pyridinyl)ethylideneamino]carbamodithioate
CID 139087935
1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3351585
dichlororhodium;methyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate;hydroxide
CID 50911516
copper;(E)-benzylsulfanyl-[(E)-1-pyridin-2-ylethylidenehydrazinylidene]-sulfidomethane;chloride
CID 139024330
(1-pyridin-2-ylethylideneamino)carbamodithioic acid
CID 71331582
bromocopper(1+);1,1-dimethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50919901
aluminum (1-pyridin-2-ylethylideneamino)thiourea
CID 50910891
(1-pyridin-2-ylethylideneamino)thiourea;rhodium
CID 175077366
1-methyl-1-(2-phenylethylsulfanyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]urea
CID 20845582

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(Z)-1-pyridin-2-ylethylideneamino]carbamodithioate;benzyl N-[(E)-1-pyridin-2-ylethylideneamino]carbamodithioate;dimethyltin?
The IUPAC name of benzyl N-[(Z)-1-pyridin-2-ylethylideneamino]carbamodithioate;benzyl N-[(E)-1-pyridin-2-ylethylideneamino]carbamodithioate;dimethyltin (CID 20843990) is benzyl N-[(Z)-1-pyridin-2-ylethylideneamino]carbamodithioate;benzyl N-[(E)-1-pyridin-2-ylethylideneamino]carbamodithioate;dimethyltin.
What is the SMILES notation for benzyl N-[(Z)-1-pyridin-2-ylethylideneamino]carbamodithioate;benzyl N-[(E)-1-pyridin-2-ylethylideneamino]carbamodithioate;dimethyltin?
The canonical SMILES for benzyl N-[(Z)-1-pyridin-2-ylethylideneamino]carbamodithioate;benzyl N-[(E)-1-pyridin-2-ylethylideneamino]carbamodithioate;dimethyltin is C/C(=N/NC(=S)SCc1ccccc1)c1ccccn1.C/C(=N\NC(=S)SCc1ccccc1)c1ccccn1.C[Sn]C.
What is the InChIKey of benzyl N-[(Z)-1-pyridin-2-ylethylideneamino]carbamodithioate;benzyl N-[(E)-1-pyridin-2-ylethylideneamino]carbamodithioate;dimethyltin?
The InChIKey is RQMHXZJFHLZGKF-LDQSNFCSSA-N. The full InChI is InChI=1S/2C15H15N3S2.2CH3.Sn/c2*1-12(14-9-5-6-10-16-14)17-18-15(19)20-11-13-7-3-2-4-8-13;;;/h2*2-10H,11H2,1H3,(H,18,19);2*1H3;/b17-12+;17-12-;;;.
What are the key properties of benzyl N-[(Z)-1-pyridin-2-ylethylideneamino]carbamodithioate;benzyl N-[(E)-1-pyridin-2-ylethylideneamino]carbamodithioate;dimethyltin?
benzyl N-[(Z)-1-pyridin-2-ylethylideneamino]carbamodithioate;benzyl N-[(E)-1-pyridin-2-ylethylideneamino]carbamodithioate;dimethyltin has a molecular weight of 751.66 g/mol, XLogP of 8.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(Z)-1-pyridin-2-ylethylideneamino]carbamodithioate;benzyl N-[(E)-1-pyridin-2-ylethylideneamino]carbamodithioate;dimethyltin is sourced from PubChem (CID 20843990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).