1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea

C18H24N4O2S — CID 90670647

IUPAC1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
SMILESCC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H24N4O2S/c1-13-7-9-15(10-8-13)18(2,3)20-17(25)21-19-12-14-5-4-6-16(11-14)22(23)24/h4-7,11-12,15H,8-10H2,1-3H3,(H2,20,21,25)/b19-12+/t15-/m0/s1
InChIKeyBVOFSHDOEYNRKK-UZUMKDMXSA-N
MW360.48 g/mol
LogP3.92
Rot. Bonds5

About 1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea

1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea (PubChem CID 90670647) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
PubChem CID90670647
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea
SMILESCC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H24N4O2S/c1-13-7-9-15(10-8-13)18(2,3)20-17(25)21-19-12-14-5-4-6-16(11-14)22(23)24/h4-7,11-12,15H,8-10H2,1-3H3,(H2,20,21,25)/b19-12+/t15-/m0/s1
InChIKeyBVOFSHDOEYNRKK-UZUMKDMXSA-N
XLogP3.92
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea (CID 90670647) is 1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea is CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea?
The InChIKey is BVOFSHDOEYNRKK-UZUMKDMXSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-13-7-9-15(10-8-13)18(2,3)20-17(25)21-19-12-14-5-4-6-16(11-14)22(23)24/h4-7,11-12,15H,8-10H2,1-3H3,(H2,20,21,25)/b19-12+/t15-/m0/s1.
What are the key properties of 1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea?
1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea has a molecular weight of 360.48 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(3-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 90670647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).