(4-nitrophenyl)methyl N-(4-nitroanilino)carbamodithioate

C14H12N4O4S2 — CID 15397959

IUPAC(4-nitrophenyl)methyl N-(4-nitroanilino)carbamodithioate
SMILESO=[N+]([O-])c1ccc(CSC(=S)NNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H12N4O4S2/c19-17(20)12-5-1-10(2-6-12)9-24-14(23)16-15-11-3-7-13(8-4-11)18(21)22/h1-8,15H,9H2,(H,16,23)
InChIKeySKWLMPLIPVBBKA-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.64
Rot. Bonds6

About (4-nitrophenyl)methyl N-(4-nitroanilino)carbamodithioate

(4-nitrophenyl)methyl N-(4-nitroanilino)carbamodithioate (PubChem CID 15397959) has the molecular formula C14H12N4O4S2 and a molecular weight of 364.41 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-(4-nitroanilino)carbamodithioate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-(4-nitroanilino)carbamodithioate
PubChem CID15397959
Molecular FormulaC14H12N4O4S2
Molecular Weight364.41 g/mol
Exact Mass364.03
IUPAC Name(4-nitrophenyl)methyl N-(4-nitroanilino)carbamodithioate
SMILESO=[N+]([O-])c1ccc(CSC(=S)NNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H12N4O4S2/c19-17(20)12-5-1-10(2-6-12)9-24-14(23)16-15-11-3-7-13(8-4-11)18(21)22/h1-8,15H,9H2,(H,16,23)
InChIKeySKWLMPLIPVBBKA-UHFFFAOYSA-N
XLogP3.64
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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

1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
1-(4-nitroanilino)-3-prop-2-enylthiourea
CID 3837380
2-[2-(4-nitrophenyl)hydrazinyl]-2-oxoacetic acid
CID 117061946
[4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol
CID 83518630
benzyl N-(4-nitroanilino)carbamate
CID 101274161
3-[(4-nitrophenyl)methylsulfanyl]propanethioamide
CID 82182191
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
2-chloro-N-[(4-nitroanilino)carbamoyl]acetamide
CID 71375183
(4-nitrophenyl)methyl N'-cyclopropylcarbamimidothioate
CID 47139994
N'-benzyl-N-(4-nitroanilino)benzenecarboximidamide
CID 3091805
N-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 882447

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-(4-nitroanilino)carbamodithioate?
The IUPAC name of (4-nitrophenyl)methyl N-(4-nitroanilino)carbamodithioate (CID 15397959) is (4-nitrophenyl)methyl N-(4-nitroanilino)carbamodithioate.
What is the SMILES notation for (4-nitrophenyl)methyl N-(4-nitroanilino)carbamodithioate?
The canonical SMILES for (4-nitrophenyl)methyl N-(4-nitroanilino)carbamodithioate is O=[N+]([O-])c1ccc(CSC(=S)NNc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-(4-nitroanilino)carbamodithioate?
The InChIKey is SKWLMPLIPVBBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4S2/c19-17(20)12-5-1-10(2-6-12)9-24-14(23)16-15-11-3-7-13(8-4-11)18(21)22/h1-8,15H,9H2,(H,16,23).
What are the key properties of (4-nitrophenyl)methyl N-(4-nitroanilino)carbamodithioate?
(4-nitrophenyl)methyl N-(4-nitroanilino)carbamodithioate has a molecular weight of 364.41 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-(4-nitroanilino)carbamodithioate is sourced from PubChem (CID 15397959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).