1-(4-nitrophenyl)-3-(6-nitro-1,2,3,8-tetrahydrocyclohepta[b]pyrazin-4-yl)thiourea

C16H16N6O4S — CID 143169161

IUPAC1-(4-nitrophenyl)-3-(6-nitro-1,2,3,8-tetrahydrocyclohepta[b]pyrazin-4-yl)thiourea
SMILESO=[N+]([O-])C1=CCC=C2NCCN(NC(=S)Nc3ccc([N+](=O)[O-])cc3)C2=C1
InChIInChI=1S/C16H16N6O4S/c23-21(24)12-6-4-11(5-7-12)18-16(27)19-20-9-8-17-14-3-1-2-13(22(25)26)10-15(14)20/h2-7,10,17H,1,8-9H2,(H2,18,19,27)
InChIKeyGFVIVUCNBFXLQU-UHFFFAOYSA-N
MW388.41 g/mol
LogP2.03
Rot. Bonds4

About 1-(4-nitrophenyl)-3-(6-nitro-1,2,3,8-tetrahydrocyclohepta[b]pyrazin-4-yl)thiourea

1-(4-nitrophenyl)-3-(6-nitro-1,2,3,8-tetrahydrocyclohepta[b]pyrazin-4-yl)thiourea (PubChem CID 143169161) has the molecular formula C16H16N6O4S and a molecular weight of 388.41 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(6-nitro-1,2,3,8-tetrahydrocyclohepta[b]pyrazin-4-yl)thiourea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(6-nitro-1,2,3,8-tetrahydrocyclohepta[b]pyrazin-4-yl)thiourea
PubChem CID143169161
Molecular FormulaC16H16N6O4S
Molecular Weight388.41 g/mol
Exact Mass388.10
IUPAC Name1-(4-nitrophenyl)-3-(6-nitro-1,2,3,8-tetrahydrocyclohepta[b]pyrazin-4-yl)thiourea
SMILESO=[N+]([O-])C1=CCC=C2NCCN(NC(=S)Nc3ccc([N+](=O)[O-])cc3)C2=C1
InChIInChI=1S/C16H16N6O4S/c23-21(24)12-6-4-11(5-7-12)18-16(27)19-20-9-8-17-14-3-1-2-13(22(25)26)10-15(14)20/h2-7,10,17H,1,8-9H2,(H2,18,19,27)
InChIKeyGFVIVUCNBFXLQU-UHFFFAOYSA-N
XLogP2.03
TPSA125.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.03
H-Bond Donors ≤ 53
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-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea
CID 141161787
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 17386361
N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924453
N-(4-nitrophenyl)piperazine-1-carboxamide
CID 22614387
N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide
CID 60706130
N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 3335172
1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea
CID 2956868
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
4-[(4-nitrophenyl)carbamothioylamino]benzamide
CID 2956829

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-(6-nitro-1,2,3,8-tetrahydrocyclohepta[b]pyrazin-4-yl)thiourea?
The IUPAC name of 1-(4-nitrophenyl)-3-(6-nitro-1,2,3,8-tetrahydrocyclohepta[b]pyrazin-4-yl)thiourea (CID 143169161) is 1-(4-nitrophenyl)-3-(6-nitro-1,2,3,8-tetrahydrocyclohepta[b]pyrazin-4-yl)thiourea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(6-nitro-1,2,3,8-tetrahydrocyclohepta[b]pyrazin-4-yl)thiourea?
The canonical SMILES for 1-(4-nitrophenyl)-3-(6-nitro-1,2,3,8-tetrahydrocyclohepta[b]pyrazin-4-yl)thiourea is O=[N+]([O-])C1=CCC=C2NCCN(NC(=S)Nc3ccc([N+](=O)[O-])cc3)C2=C1.
What is the InChIKey of 1-(4-nitrophenyl)-3-(6-nitro-1,2,3,8-tetrahydrocyclohepta[b]pyrazin-4-yl)thiourea?
The InChIKey is GFVIVUCNBFXLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4S/c23-21(24)12-6-4-11(5-7-12)18-16(27)19-20-9-8-17-14-3-1-2-13(22(25)26)10-15(14)20/h2-7,10,17H,1,8-9H2,(H2,18,19,27).
What are the key properties of 1-(4-nitrophenyl)-3-(6-nitro-1,2,3,8-tetrahydrocyclohepta[b]pyrazin-4-yl)thiourea?
1-(4-nitrophenyl)-3-(6-nitro-1,2,3,8-tetrahydrocyclohepta[b]pyrazin-4-yl)thiourea has a molecular weight of 388.41 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(6-nitro-1,2,3,8-tetrahydrocyclohepta[b]pyrazin-4-yl)thiourea is sourced from PubChem (CID 143169161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).