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

C18H25N3S — CID 90670642

IUPAC1-[(E)-benzylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
SMILESCC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccccc2)CC1
InChIInChI=1S/C18H25N3S/c1-14-9-11-16(12-10-14)18(2,3)20-17(22)21-19-13-15-7-5-4-6-8-15/h4-9,13,16H,10-12H2,1-3H3,(H2,20,21,22)/b19-13+/t16-/m0/s1
InChIKeyHRVSVHFJTIFEJE-HUCUOGIVSA-N
MW315.49 g/mol
LogP4.01
Rot. Bonds4

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

1-[(E)-benzylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea (PubChem CID 90670642) has the molecular formula C18H25N3S and a molecular weight of 315.49 g/mol. Its IUPAC name is 1-[(E)-benzylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(E)-benzylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
PubChem CID90670642
Molecular FormulaC18H25N3S
Molecular Weight315.49 g/mol
Exact Mass315.18
IUPAC Name1-[(E)-benzylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
SMILESCC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccccc2)CC1
InChIInChI=1S/C18H25N3S/c1-14-9-11-16(12-10-14)18(2,3)20-17(22)21-19-13-15-7-5-4-6-8-15/h4-9,13,16H,10-12H2,1-3H3,(H2,20,21,22)/b19-13+/t16-/m0/s1
InChIKeyHRVSVHFJTIFEJE-HUCUOGIVSA-N
XLogP4.01
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.49
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(E)-benzylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
The IUPAC name of 1-[(E)-benzylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea (CID 90670642) is 1-[(E)-benzylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea.
What is the SMILES notation for 1-[(E)-benzylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
The canonical SMILES for 1-[(E)-benzylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea is CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccccc2)CC1.
What is the InChIKey of 1-[(E)-benzylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
The InChIKey is HRVSVHFJTIFEJE-HUCUOGIVSA-N. The full InChI is InChI=1S/C18H25N3S/c1-14-9-11-16(12-10-14)18(2,3)20-17(22)21-19-13-15-7-5-4-6-8-15/h4-9,13,16H,10-12H2,1-3H3,(H2,20,21,22)/b19-13+/t16-/m0/s1.
What are the key properties of 1-[(E)-benzylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea?
1-[(E)-benzylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea has a molecular weight of 315.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-benzylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea is sourced from PubChem (CID 90670642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).