1-benzyl-3-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea

C18H25N3S — CID 8746915

IUPAC1-benzyl-3-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
SMILESCC1(C)[C@@H]2CC[C@@]1(C)/C(=N/NC(=S)NCc1ccccc1)C2
InChIInChI=1S/C18H25N3S/c1-17(2)14-9-10-18(17,3)15(11-14)20-21-16(22)19-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H2,19,21,22)/b20-15+/t14-,18+/m1/s1
InChIKeyGDSHJDFAQZRBHM-NTPYYIONSA-N
MW315.49 g/mol
LogP3.85
Rot. Bonds3

About 1-benzyl-3-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea

1-benzyl-3-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea (PubChem CID 8746915) has the molecular formula C18H25N3S and a molecular weight of 315.49 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
PubChem CID8746915
Molecular FormulaC18H25N3S
Molecular Weight315.49 g/mol
Exact Mass315.18
IUPAC Name1-benzyl-3-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
SMILESCC1(C)[C@@H]2CC[C@@]1(C)/C(=N/NC(=S)NCc1ccccc1)C2
InChIInChI=1S/C18H25N3S/c1-17(2)14-9-10-18(17,3)15(11-14)20-21-16(22)19-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H2,19,21,22)/b20-15+/t14-,18+/m1/s1
InChIKeyGDSHJDFAQZRBHM-NTPYYIONSA-N
XLogP3.85
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-benzyl-3-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea?
The IUPAC name of 1-benzyl-3-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea (CID 8746915) is 1-benzyl-3-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea?
The canonical SMILES for 1-benzyl-3-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea is CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/NC(=S)NCc1ccccc1)C2.
What is the InChIKey of 1-benzyl-3-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea?
The InChIKey is GDSHJDFAQZRBHM-NTPYYIONSA-N. The full InChI is InChI=1S/C18H25N3S/c1-17(2)14-9-10-18(17,3)15(11-14)20-21-16(22)19-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H2,19,21,22)/b20-15+/t14-,18+/m1/s1.
What are the key properties of 1-benzyl-3-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea?
1-benzyl-3-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea has a molecular weight of 315.49 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea is sourced from PubChem (CID 8746915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).