1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea

C15H13Cl2N3S — CID 110337009

IUPAC1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea
SMILESS=C(NCc1ccccc1)N/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C15H13Cl2N3S/c16-13-7-4-8-14(17)12(13)10-19-20-15(21)18-9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,18,20,21)/b19-10+
InChIKeyIGBTWXSOUOWQHD-VXLYETTFSA-N
MW338.26 g/mol
LogP3.99
Rot. Bonds4

About 1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea

1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea (PubChem CID 110337009) has the molecular formula C15H13Cl2N3S and a molecular weight of 338.26 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea
PubChem CID110337009
Molecular FormulaC15H13Cl2N3S
Molecular Weight338.26 g/mol
Exact Mass337.02
IUPAC Name1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea
SMILESS=C(NCc1ccccc1)N/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C15H13Cl2N3S/c16-13-7-4-8-14(17)12(13)10-19-20-15(21)18-9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,18,20,21)/b19-10+
InChIKeyIGBTWXSOUOWQHD-VXLYETTFSA-N
XLogP3.99
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.99
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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Related Compounds

1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6902686
1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 42912592
1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110340728
1-benzyl-3-(ethylideneamino)thiourea
CID 171138414
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea
CID 6902921
1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea
CID 110533559
1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea
CID 5415725
1-benzyl-3-[(4-chloro-3-nitrophenyl)methylideneamino]thiourea
CID 3295851
1-benzyl-3-[(3-phenoxyphenyl)methylideneamino]thiourea
CID 2402408
1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea
CID 3445356
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea
CID 110533003

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea (CID 110337009) is 1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea is S=C(NCc1ccccc1)N/N=C/c1c(Cl)cccc1Cl.
What is the InChIKey of 1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea?
The InChIKey is IGBTWXSOUOWQHD-VXLYETTFSA-N. The full InChI is InChI=1S/C15H13Cl2N3S/c16-13-7-4-8-14(17)12(13)10-19-20-15(21)18-9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,18,20,21)/b19-10+.
What are the key properties of 1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea?
1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea has a molecular weight of 338.26 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 110337009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).