N',N'-bis(2-methylpropyl)-N-(4-nitrobenzenecarbothioyl)propanediamide

C18H25N3O4S — CID 3073747

IUPACN',N'-bis(2-methylpropyl)-N-(4-nitrobenzenecarbothioyl)propanediamide
SMILESCC(C)CN(CC(C)C)C(=O)CC(=O)NC(=S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H25N3O4S/c1-12(2)10-20(11-13(3)4)17(23)9-16(22)19-18(26)14-5-7-15(8-6-14)21(24)25/h5-8,12-13H,9-11H2,1-4H3,(H,19,22,26)
InChIKeyCCMSCEBJPMCKAA-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.92
Rot. Bonds8

About N',N'-bis(2-methylpropyl)-N-(4-nitrobenzenecarbothioyl)propanediamide

N',N'-bis(2-methylpropyl)-N-(4-nitrobenzenecarbothioyl)propanediamide (PubChem CID 3073747) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is N',N'-bis(2-methylpropyl)-N-(4-nitrobenzenecarbothioyl)propanediamide.

Molecular Properties

Compound NameN',N'-bis(2-methylpropyl)-N-(4-nitrobenzenecarbothioyl)propanediamide
PubChem CID3073747
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC NameN',N'-bis(2-methylpropyl)-N-(4-nitrobenzenecarbothioyl)propanediamide
SMILESCC(C)CN(CC(C)C)C(=O)CC(=O)NC(=S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H25N3O4S/c1-12(2)10-20(11-13(3)4)17(23)9-16(22)19-18(26)14-5-7-15(8-6-14)21(24)25/h5-8,12-13H,9-11H2,1-4H3,(H,19,22,26)
InChIKeyCCMSCEBJPMCKAA-UHFFFAOYSA-N
XLogP2.92
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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

[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 9008540
2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid
CID 15366369
N-tert-butyl-4-nitrobenzenecarbothioamide
CID 19003244
2-[3-[2-hydroxyethyl-[2-[2-hydroxyethyl-[2-[2-methylpropyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoylamino]acetic acid
CID 163239014
(2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one
CID 130354988
N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
CID 844902
1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone
CID 82101560
N-methyl-4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9475365
N-[1-[methyl-(4-nitrobenzoyl)amino]propan-2-yl]-4-nitrobenzamide
CID 19933575
4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9299693
N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide
CID 104555660
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674

Frequently Asked Questions

What is the IUPAC name of N',N'-bis(2-methylpropyl)-N-(4-nitrobenzenecarbothioyl)propanediamide?
The IUPAC name of N',N'-bis(2-methylpropyl)-N-(4-nitrobenzenecarbothioyl)propanediamide (CID 3073747) is N',N'-bis(2-methylpropyl)-N-(4-nitrobenzenecarbothioyl)propanediamide.
What is the SMILES notation for N',N'-bis(2-methylpropyl)-N-(4-nitrobenzenecarbothioyl)propanediamide?
The canonical SMILES for N',N'-bis(2-methylpropyl)-N-(4-nitrobenzenecarbothioyl)propanediamide is CC(C)CN(CC(C)C)C(=O)CC(=O)NC(=S)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N',N'-bis(2-methylpropyl)-N-(4-nitrobenzenecarbothioyl)propanediamide?
The InChIKey is CCMSCEBJPMCKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-12(2)10-20(11-13(3)4)17(23)9-16(22)19-18(26)14-5-7-15(8-6-14)21(24)25/h5-8,12-13H,9-11H2,1-4H3,(H,19,22,26).
What are the key properties of N',N'-bis(2-methylpropyl)-N-(4-nitrobenzenecarbothioyl)propanediamide?
N',N'-bis(2-methylpropyl)-N-(4-nitrobenzenecarbothioyl)propanediamide has a molecular weight of 379.48 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(2-methylpropyl)-N-(4-nitrobenzenecarbothioyl)propanediamide is sourced from PubChem (CID 3073747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).