5-[4-(2-aminoethylamino)-3-nitrophenyl]-6-methyl-1,3,5-thiadiazinan-2-one

C12H17N5O3S — CID 67915788

IUPAC5-[4-(2-aminoethylamino)-3-nitrophenyl]-6-methyl-1,3,5-thiadiazinan-2-one
SMILESCC1SC(=O)NCN1c1ccc(NCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N5O3S/c1-8-16(7-15-12(18)21-8)9-2-3-10(14-5-4-13)11(6-9)17(19)20/h2-3,6,8,14H,4-5,7,13H2,1H3,(H,15,18)
InChIKeyDNGJUVFVDBVYPW-UHFFFAOYSA-N
MW311.37 g/mol
LogP1.53
Rot. Bonds5

About 5-[4-(2-aminoethylamino)-3-nitrophenyl]-6-methyl-1,3,5-thiadiazinan-2-one

5-[4-(2-aminoethylamino)-3-nitrophenyl]-6-methyl-1,3,5-thiadiazinan-2-one (PubChem CID 67915788) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 5-[4-(2-aminoethylamino)-3-nitrophenyl]-6-methyl-1,3,5-thiadiazinan-2-one.

Molecular Properties

Compound Name5-[4-(2-aminoethylamino)-3-nitrophenyl]-6-methyl-1,3,5-thiadiazinan-2-one
PubChem CID67915788
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name5-[4-(2-aminoethylamino)-3-nitrophenyl]-6-methyl-1,3,5-thiadiazinan-2-one
SMILESCC1SC(=O)NCN1c1ccc(NCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N5O3S/c1-8-16(7-15-12(18)21-8)9-2-3-10(14-5-4-13)11(6-9)17(19)20/h2-3,6,8,14H,4-5,7,13H2,1H3,(H,15,18)
InChIKeyDNGJUVFVDBVYPW-UHFFFAOYSA-N
XLogP1.53
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 51.53
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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
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3-methyl-1-[4-[2-(naphthalen-1-ylamino)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione
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1-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]pyrrolidine-2,5-dione
CID 15994505
3-(2-aminoethylamino)-4-nitrophenol
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1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethylamino)-3-nitrophenyl]-6-methyl-1,3,5-thiadiazinan-2-one?
The IUPAC name of 5-[4-(2-aminoethylamino)-3-nitrophenyl]-6-methyl-1,3,5-thiadiazinan-2-one (CID 67915788) is 5-[4-(2-aminoethylamino)-3-nitrophenyl]-6-methyl-1,3,5-thiadiazinan-2-one.
What is the SMILES notation for 5-[4-(2-aminoethylamino)-3-nitrophenyl]-6-methyl-1,3,5-thiadiazinan-2-one?
The canonical SMILES for 5-[4-(2-aminoethylamino)-3-nitrophenyl]-6-methyl-1,3,5-thiadiazinan-2-one is CC1SC(=O)NCN1c1ccc(NCCN)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[4-(2-aminoethylamino)-3-nitrophenyl]-6-methyl-1,3,5-thiadiazinan-2-one?
The InChIKey is DNGJUVFVDBVYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-8-16(7-15-12(18)21-8)9-2-3-10(14-5-4-13)11(6-9)17(19)20/h2-3,6,8,14H,4-5,7,13H2,1H3,(H,15,18).
What are the key properties of 5-[4-(2-aminoethylamino)-3-nitrophenyl]-6-methyl-1,3,5-thiadiazinan-2-one?
5-[4-(2-aminoethylamino)-3-nitrophenyl]-6-methyl-1,3,5-thiadiazinan-2-one has a molecular weight of 311.37 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoethylamino)-3-nitrophenyl]-6-methyl-1,3,5-thiadiazinan-2-one is sourced from PubChem (CID 67915788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).