1-cyclohepta-1,3,5-trien-1-yl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea

C20H18N4S — CID 143919676

IUPAC1-cyclohepta-1,3,5-trien-1-yl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
SMILESS=C(N/N=C(\c1ccccc1)c1ccccn1)NC1=CC=CC=CC1
InChIInChI=1S/C20H18N4S/c25-20(22-17-12-6-1-2-7-13-17)24-23-19(16-10-4-3-5-11-16)18-14-8-9-15-21-18/h1-12,14-15H,13H2,(H2,22,24,25)/b23-19+
InChIKeyXEGMUDGRZHJOMC-FCDQGJHFSA-N
MW346.46 g/mol
LogP3.70
Rot. Bonds4

About 1-cyclohepta-1,3,5-trien-1-yl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea

1-cyclohepta-1,3,5-trien-1-yl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea (PubChem CID 143919676) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-cyclohepta-1,3,5-trien-1-yl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea.

Molecular Properties

Compound Name1-cyclohepta-1,3,5-trien-1-yl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
PubChem CID143919676
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC Name1-cyclohepta-1,3,5-trien-1-yl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
SMILESS=C(N/N=C(\c1ccccc1)c1ccccn1)NC1=CC=CC=CC1
InChIInChI=1S/C20H18N4S/c25-20(22-17-12-6-1-2-7-13-17)24-23-19(16-10-4-3-5-11-16)18-14-8-9-15-21-18/h1-12,14-15H,13H2,(H2,22,24,25)/b23-19+
InChIKeyXEGMUDGRZHJOMC-FCDQGJHFSA-N
XLogP3.70
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

1-(3-chlorophenyl)-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 3005029
1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 6509755
1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea
CID 10069308
chlorocopper;methyl N-[[phenyl(pyridin-2-yl)methylidene]amino]carbamodithioate
CID 50910622
1-[(2-hydroxyphenyl)methylideneamino]-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 3037709
1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-methylthiourea
CID 54757236
dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 3005727
methyl N-[[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 5103078
1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea
CID 54757237
4-methyl-N-[[phenyl(pyridin-2-yl)methylidene]amino]benzamide
CID 4586185
4-(dimethylamino)-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide
CID 6524785
ethyl N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 6022033

Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,3,5-trien-1-yl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea?
The IUPAC name of 1-cyclohepta-1,3,5-trien-1-yl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea (CID 143919676) is 1-cyclohepta-1,3,5-trien-1-yl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea.
What is the SMILES notation for 1-cyclohepta-1,3,5-trien-1-yl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea?
The canonical SMILES for 1-cyclohepta-1,3,5-trien-1-yl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea is S=C(N/N=C(\c1ccccc1)c1ccccn1)NC1=CC=CC=CC1.
What is the InChIKey of 1-cyclohepta-1,3,5-trien-1-yl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea?
The InChIKey is XEGMUDGRZHJOMC-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H18N4S/c25-20(22-17-12-6-1-2-7-13-17)24-23-19(16-10-4-3-5-11-16)18-14-8-9-15-21-18/h1-12,14-15H,13H2,(H2,22,24,25)/b23-19+.
What are the key properties of 1-cyclohepta-1,3,5-trien-1-yl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea?
1-cyclohepta-1,3,5-trien-1-yl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea has a molecular weight of 346.46 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,3,5-trien-1-yl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea is sourced from PubChem (CID 143919676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).