carbamodithioic acid;(4-nitrophenyl)-phenylmethanone

C14H12N2O3S2 — CID 174955967

IUPACcarbamodithioic acid;(4-nitrophenyl)-phenylmethanone
SMILESNC(=S)S.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.CH3NS2/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;2-1(3)4/h1-9H;(H3,2,3,4)
InChIKeyJNNPPULHOUFVKS-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.99
Rot. Bonds3

About carbamodithioic acid;(4-nitrophenyl)-phenylmethanone

carbamodithioic acid;(4-nitrophenyl)-phenylmethanone (PubChem CID 174955967) has the molecular formula C14H12N2O3S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is carbamodithioic acid;(4-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Namecarbamodithioic acid;(4-nitrophenyl)-phenylmethanone
PubChem CID174955967
Molecular FormulaC14H12N2O3S2
Molecular Weight320.40 g/mol
Exact Mass320.03
IUPAC Namecarbamodithioic acid;(4-nitrophenyl)-phenylmethanone
SMILESNC(=S)S.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.CH3NS2/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;2-1(3)4/h1-9H;(H3,2,3,4)
InChIKeyJNNPPULHOUFVKS-UHFFFAOYSA-N
XLogP2.99
TPSA86.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
1-aminoethylurea;(4-nitrophenyl)-phenylmethanone
CID 174426591
(4-nitrophenyl)-phenylmethanone;propyl carbamate
CID 174494585
4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone
CID 175322843
(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022

Frequently Asked Questions

What is the IUPAC name of carbamodithioic acid;(4-nitrophenyl)-phenylmethanone?
The IUPAC name of carbamodithioic acid;(4-nitrophenyl)-phenylmethanone (CID 174955967) is carbamodithioic acid;(4-nitrophenyl)-phenylmethanone.
What is the SMILES notation for carbamodithioic acid;(4-nitrophenyl)-phenylmethanone?
The canonical SMILES for carbamodithioic acid;(4-nitrophenyl)-phenylmethanone is NC(=S)S.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of carbamodithioic acid;(4-nitrophenyl)-phenylmethanone?
The InChIKey is JNNPPULHOUFVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.CH3NS2/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;2-1(3)4/h1-9H;(H3,2,3,4).
What are the key properties of carbamodithioic acid;(4-nitrophenyl)-phenylmethanone?
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone has a molecular weight of 320.40 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamodithioic acid;(4-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 174955967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).