1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea

C17H24N4O3S — CID 110534785

IUPAC1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1ccc(/C=N\NC(=S)NC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H24N4O3S/c1-2-10-24-16-9-8-13(11-15(16)21(22)23)12-18-20-17(25)19-14-6-4-3-5-7-14/h8-9,11-12,14H,2-7,10H2,1H3,(H2,19,20,25)/b18-12-
InChIKeyNTTCMGIBPOWRNJ-PDGQHHTCSA-N
MW364.47 g/mol
LogP3.51
Rot. Bonds7

About 1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea

1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea (PubChem CID 110534785) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
PubChem CID110534785
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1ccc(/C=N\NC(=S)NC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H24N4O3S/c1-2-10-24-16-9-8-13(11-15(16)21(22)23)12-18-20-17(25)19-14-6-4-3-5-7-14/h8-9,11-12,14H,2-7,10H2,1H3,(H2,19,20,25)/b18-12-
InChIKeyNTTCMGIBPOWRNJ-PDGQHHTCSA-N
XLogP3.51
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.51
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-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110508724
1-cyclohexyl-3-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 7933914
1-cyclohexyl-3-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 112538633
1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 136733261
1-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea
CID 112538617
1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea
CID 110339920
4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 7933877
1-cyclohexyl-3-[(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 19169990
1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 98228966
1-cyclohexyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
CID 112538710
1-cyclohexyl-3-[(Z)-(2-propoxyphenyl)methylideneamino]thiourea
CID 112538714
1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 717820

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea (CID 110534785) is 1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea is CCCOc1ccc(/C=N\NC(=S)NC2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea?
The InChIKey is NTTCMGIBPOWRNJ-PDGQHHTCSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-2-10-24-16-9-8-13(11-15(16)21(22)23)12-18-20-17(25)19-14-6-4-3-5-7-14/h8-9,11-12,14H,2-7,10H2,1H3,(H2,19,20,25)/b18-12-.
What are the key properties of 1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea?
1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea has a molecular weight of 364.47 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 110534785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).