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

C19H27N3S — CID 86765135

IUPAC1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(4-methylphenyl)methylideneamino]thiourea
SMILESCC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccc(C)cc2)CC1
InChIInChI=1S/C19H27N3S/c1-14-5-9-16(10-6-14)13-20-22-18(23)21-19(3,4)17-11-7-15(2)8-12-17/h5-7,9-10,13,17H,8,11-12H2,1-4H3,(H2,21,22,23)/b20-13+/t17-/m0/s1
InChIKeyMOTFQNJVCJTZCW-NNIWKIFQSA-N
MW329.51 g/mol
LogP4.32
Rot. Bonds4

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

1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(4-methylphenyl)methylideneamino]thiourea (PubChem CID 86765135) has the molecular formula C19H27N3S and a molecular weight of 329.51 g/mol. Its IUPAC name is 1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(4-methylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(4-methylphenyl)methylideneamino]thiourea
PubChem CID86765135
Molecular FormulaC19H27N3S
Molecular Weight329.51 g/mol
Exact Mass329.19
IUPAC Name1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(4-methylphenyl)methylideneamino]thiourea
SMILESCC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccc(C)cc2)CC1
InChIInChI=1S/C19H27N3S/c1-14-5-9-16(10-6-14)13-20-22-18(23)21-19(3,4)17-11-7-15(2)8-12-17/h5-7,9-10,13,17H,8,11-12H2,1-4H3,(H2,21,22,23)/b20-13+/t17-/m0/s1
InChIKeyMOTFQNJVCJTZCW-NNIWKIFQSA-N
XLogP4.32
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 54.32
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-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(4-methylphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(4-methylphenyl)methylideneamino]thiourea (CID 86765135) is 1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(4-methylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(4-methylphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(4-methylphenyl)methylideneamino]thiourea is CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(4-methylphenyl)methylideneamino]thiourea?
The InChIKey is MOTFQNJVCJTZCW-NNIWKIFQSA-N. The full InChI is InChI=1S/C19H27N3S/c1-14-5-9-16(10-6-14)13-20-22-18(23)21-19(3,4)17-11-7-15(2)8-12-17/h5-7,9-10,13,17H,8,11-12H2,1-4H3,(H2,21,22,23)/b20-13+/t17-/m0/s1.
What are the key properties of 1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(4-methylphenyl)methylideneamino]thiourea?
1-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]-3-[(E)-(4-methylphenyl)methylideneamino]thiourea has a molecular weight of 329.51 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 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)-(4-methylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 86765135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).