1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea

C14H18N4O3S — CID 4014634

IUPAC1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCC(=NNC(=S)NCC1CCCO1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O3S/c1-10(11-4-2-5-12(8-11)18(19)20)16-17-14(22)15-9-13-6-3-7-21-13/h2,4-5,8,13H,3,6-7,9H2,1H3,(H2,15,17,22)
InChIKeyFFXABKFMYFRNIZ-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.96
Rot. Bonds5

About 1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea

1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 4014634) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID4014634
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCC(=NNC(=S)NCC1CCCO1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O3S/c1-10(11-4-2-5-12(8-11)18(19)20)16-17-14(22)15-9-13-6-3-7-21-13/h2,4-5,8,13H,3,6-7,9H2,1H3,(H2,15,17,22)
InChIKeyFFXABKFMYFRNIZ-UHFFFAOYSA-N
XLogP1.96
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 5041687
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea
CID 9409797
1-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 9122175
1-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409739
1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 8870421
3,5-dinitro-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 4630225
1-[(Z)-1-(2-fluorophenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9410454
1-[(Z)-1-(3-bromophenyl)propylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409720
4-nitro-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]phenolate
CID 8684649

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea (CID 4014634) is 1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea is CC(=NNC(=S)NCC1CCCO1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is FFXABKFMYFRNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-10(11-4-2-5-12(8-11)18(19)20)16-17-14(22)15-9-13-6-3-7-21-13/h2,4-5,8,13H,3,6-7,9H2,1H3,(H2,15,17,22).
What are the key properties of 1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 322.39 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4014634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).