2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium

C15H25N4O2S+ — CID 8659731

IUPAC2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium
SMILESCC(C)[NH+](CCNC(=S)Nc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C15H24N4O2S/c1-11(2)18(12(3)4)10-9-16-15(22)17-13-5-7-14(8-6-13)19(20)21/h5-8,11-12H,9-10H2,1-4H3,(H2,16,17,22)/p+1
InChIKeyZPGNNEBRLCMBEV-UHFFFAOYSA-O
MW325.46 g/mol
LogP1.58
Rot. Bonds7

About 2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium

2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium (PubChem CID 8659731) has the molecular formula C15H25N4O2S+ and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium.

Molecular Properties

Compound Name2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium
PubChem CID8659731
Molecular FormulaC15H25N4O2S+
Molecular Weight325.46 g/mol
Exact Mass325.17
IUPAC Name2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium
SMILESCC(C)[NH+](CCNC(=S)Nc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C15H24N4O2S/c1-11(2)18(12(3)4)10-9-16-15(22)17-13-5-7-14(8-6-13)19(20)21/h5-8,11-12H,9-10H2,1-4H3,(H2,16,17,22)/p+1
InChIKeyZPGNNEBRLCMBEV-UHFFFAOYSA-O
XLogP1.58
TPSA71.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)thiourea
CID 8562959
1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea
CID 8624584
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea
CID 8624708
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
CID 8659697
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8656435
1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea
CID 8657617
1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea
CID 7066388
2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
CID 2983548
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
[(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8683380

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium?
The IUPAC name of 2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium (CID 8659731) is 2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium.
What is the SMILES notation for 2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium?
The canonical SMILES for 2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium is CC(C)[NH+](CCNC(=S)Nc1ccc([N+](=O)[O-])cc1)C(C)C.
What is the InChIKey of 2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium?
The InChIKey is ZPGNNEBRLCMBEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H24N4O2S/c1-11(2)18(12(3)4)10-9-16-15(22)17-13-5-7-14(8-6-13)19(20)21/h5-8,11-12H,9-10H2,1-4H3,(H2,16,17,22)/p+1.
What are the key properties of 2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium?
2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium has a molecular weight of 325.46 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium is sourced from PubChem (CID 8659731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).