N-methyl-6-nitrospiro[chromene-2,1'-cyclohexane]-4-carbothioamide

C16H18N2O3S — CID 19939977

IUPACN-methyl-6-nitrospiro[chromene-2,1'-cyclohexane]-4-carbothioamide
SMILESCNC(=S)C1=CC2(CCCCC2)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H18N2O3S/c1-17-15(22)13-10-16(7-3-2-4-8-16)21-14-6-5-11(18(19)20)9-12(13)14/h5-6,9-10H,2-4,7-8H2,1H3,(H,17,22)
InChIKeyAFGVYNMBCFLREA-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.62
Rot. Bonds2

About N-methyl-6-nitrospiro[chromene-2,1'-cyclohexane]-4-carbothioamide

N-methyl-6-nitrospiro[chromene-2,1'-cyclohexane]-4-carbothioamide (PubChem CID 19939977) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-methyl-6-nitrospiro[chromene-2,1'-cyclohexane]-4-carbothioamide.

Molecular Properties

Compound NameN-methyl-6-nitrospiro[chromene-2,1'-cyclohexane]-4-carbothioamide
PubChem CID19939977
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC NameN-methyl-6-nitrospiro[chromene-2,1'-cyclohexane]-4-carbothioamide
SMILESCNC(=S)C1=CC2(CCCCC2)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H18N2O3S/c1-17-15(22)13-10-16(7-3-2-4-8-16)21-14-6-5-11(18(19)20)9-12(13)14/h5-6,9-10H,2-4,7-8H2,1H3,(H,17,22)
InChIKeyAFGVYNMBCFLREA-UHFFFAOYSA-N
XLogP3.62
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(2-ethoxy-5-nitrobenzyl)cyclooctanamine hydrochloride
CID 2982341
N-(2-ethoxy-5-nitrobenzyl)ethanamine hydrochloride
CID 2983466
N-(2-cyanoethyl)-2,2-bis(fluoromethyl)-6-nitro-2H-1-benzopyran-4-carbothioamide
CID 9863361
N,2-dimethyl-6-nitro-2-(trifluoromethyl)chromene-4-carbothioamide
CID 10019634
N-(2-cyanoethyl)-2-methyl-6-nitro-2-(trifluoromethyl)chromene-4-carbothioamide
CID 10248630
2,2-bis(fluoromethyl)-N-methyl-6-nitro-2H-1-benzopyran-4-carbothioamide
CID 10403350
N-(2-cyanoethyl)-6-nitro-2,2-bis(trifluoromethyl)chromene-4-carbothioamide
CID 44315097
N-methyl-6-nitro-2,2-bis(trifluoromethyl)chromene-4-carbothioamide
CID 44315103
N-methyl-6-nitrospiro[chromene-2,1'-cyclopentane]-4-carbothioamide
CID 44315461
N-(2-ethoxy-5-nitrobenzyl)-2-phenylethanamine hydrochloride
CID 2959881
1-(7-Nitro-1,2,3,4-tetrahydroxanthen-4a-yl)piperidine
CID 615467
1-(4-Nitrophenyl)-3-(2,2,4,4-tetramethylchroman-6-yl)thiourea
CID 5271426

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-nitrospiro[chromene-2,1'-cyclohexane]-4-carbothioamide?
The IUPAC name of N-methyl-6-nitrospiro[chromene-2,1'-cyclohexane]-4-carbothioamide (CID 19939977) is N-methyl-6-nitrospiro[chromene-2,1'-cyclohexane]-4-carbothioamide.
What is the SMILES notation for N-methyl-6-nitrospiro[chromene-2,1'-cyclohexane]-4-carbothioamide?
The canonical SMILES for N-methyl-6-nitrospiro[chromene-2,1'-cyclohexane]-4-carbothioamide is CNC(=S)C1=CC2(CCCCC2)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-methyl-6-nitrospiro[chromene-2,1'-cyclohexane]-4-carbothioamide?
The InChIKey is AFGVYNMBCFLREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-17-15(22)13-10-16(7-3-2-4-8-16)21-14-6-5-11(18(19)20)9-12(13)14/h5-6,9-10H,2-4,7-8H2,1H3,(H,17,22).
What are the key properties of N-methyl-6-nitrospiro[chromene-2,1'-cyclohexane]-4-carbothioamide?
N-methyl-6-nitrospiro[chromene-2,1'-cyclohexane]-4-carbothioamide has a molecular weight of 318.40 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-nitrospiro[chromene-2,1'-cyclohexane]-4-carbothioamide is sourced from PubChem (CID 19939977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).