(4-methylphenyl) N-[amino-(2-methylphenyl)methylidene]carbamodithioate

C16H16N2S2 — CID 159366844

IUPAC(4-methylphenyl) N-[amino-(2-methylphenyl)methylidene]carbamodithioate
SMILESCc1ccc(SC(=S)N=C(N)c2ccccc2C)cc1
InChIInChI=1S/C16H16N2S2/c1-11-7-9-13(10-8-11)20-16(19)18-15(17)14-6-4-3-5-12(14)2/h3-10H,1-2H3,(H2,17,18,19)
InChIKeyLJFUIZLPCBNGDF-UHFFFAOYSA-N
MW300.45 g/mol
LogP4.09
Rot. Bonds2

About (4-methylphenyl) N-[amino-(2-methylphenyl)methylidene]carbamodithioate

(4-methylphenyl) N-[amino-(2-methylphenyl)methylidene]carbamodithioate (PubChem CID 159366844) has the molecular formula C16H16N2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is (4-methylphenyl) N-[amino-(2-methylphenyl)methylidene]carbamodithioate.

Molecular Properties

Compound Name(4-methylphenyl) N-[amino-(2-methylphenyl)methylidene]carbamodithioate
PubChem CID159366844
Molecular FormulaC16H16N2S2
Molecular Weight300.45 g/mol
Exact Mass300.08
IUPAC Name(4-methylphenyl) N-[amino-(2-methylphenyl)methylidene]carbamodithioate
SMILESCc1ccc(SC(=S)N=C(N)c2ccccc2C)cc1
InChIInChI=1S/C16H16N2S2/c1-11-7-9-13(10-8-11)20-16(19)18-15(17)14-6-4-3-5-12(14)2/h3-10H,1-2H3,(H2,17,18,19)
InChIKeyLJFUIZLPCBNGDF-UHFFFAOYSA-N
XLogP4.09
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N'-[(Z)-[amino-(2-methylphenyl)methylidene]amino]-2-methylbenzenecarboximidamide
CID 145320912
N-[amino-(2-methylphenyl)methylidene]acetamide
CID 153172405
[[[amino-(2-methylphenyl)methylidene]amino]-(2-hydroxy-5-methylphenyl)methylidene]azanium
CID 142975902
(2-methylphenyl)-(4-methylphenyl)methanethione
CID 54442832
(Z)-1-(2-methylphenyl)prop-1-en-1-amine
CID 126678655
N'-hydroxy-2-methyl-4-(4-methylphenyl)sulfanylbenzenecarboximidamide
CID 81281971
2-methylbenzamide;molecular hydrogen
CID 177161283
[1-(2-methylphenyl)ethylideneamino]thiourea
CID 76872325
O-ethyl (4-methylphenyl)sulfanylmethanethioate
CID 15256931
2-amino-3-(4-methylphenyl)sulfanylbenzamide
CID 113333397
S-(4-methylphenyl) 2-[(triphenyl-λ5-phosphanylidene)amino]benzenecarbothioate
CID 101374803
benzylsulfanyl-(4-methylphenyl)sulfanylmethanethione
CID 11289291

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) N-[amino-(2-methylphenyl)methylidene]carbamodithioate?
The IUPAC name of (4-methylphenyl) N-[amino-(2-methylphenyl)methylidene]carbamodithioate (CID 159366844) is (4-methylphenyl) N-[amino-(2-methylphenyl)methylidene]carbamodithioate.
What is the SMILES notation for (4-methylphenyl) N-[amino-(2-methylphenyl)methylidene]carbamodithioate?
The canonical SMILES for (4-methylphenyl) N-[amino-(2-methylphenyl)methylidene]carbamodithioate is Cc1ccc(SC(=S)N=C(N)c2ccccc2C)cc1.
What is the InChIKey of (4-methylphenyl) N-[amino-(2-methylphenyl)methylidene]carbamodithioate?
The InChIKey is LJFUIZLPCBNGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S2/c1-11-7-9-13(10-8-11)20-16(19)18-15(17)14-6-4-3-5-12(14)2/h3-10H,1-2H3,(H2,17,18,19).
What are the key properties of (4-methylphenyl) N-[amino-(2-methylphenyl)methylidene]carbamodithioate?
(4-methylphenyl) N-[amino-(2-methylphenyl)methylidene]carbamodithioate has a molecular weight of 300.45 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) N-[amino-(2-methylphenyl)methylidene]carbamodithioate is sourced from PubChem (CID 159366844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).