1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-(1-phenylethyl)thiourea

C16H15Cl2N3OS — CID 135781426

IUPAC1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-(1-phenylethyl)thiourea
SMILESCC(c1ccccc1)N(/N=C/c1cc(Cl)cc(Cl)c1O)C(N)=S
InChIInChI=1S/C16H15Cl2N3OS/c1-10(11-5-3-2-4-6-11)21(16(19)23)20-9-12-7-13(17)8-14(18)15(12)22/h2-10,22H,1H3,(H2,19,23)/b20-9+
InChIKeySHTHDGYLAUKAKR-AWQFTUOYSA-N
MW368.29 g/mol
LogP4.34
Rot. Bonds4

About 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-(1-phenylethyl)thiourea

1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-(1-phenylethyl)thiourea (PubChem CID 135781426) has the molecular formula C16H15Cl2N3OS and a molecular weight of 368.29 g/mol. Its IUPAC name is 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-(1-phenylethyl)thiourea
PubChem CID135781426
Molecular FormulaC16H15Cl2N3OS
Molecular Weight368.29 g/mol
Exact Mass367.03
IUPAC Name1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-(1-phenylethyl)thiourea
SMILESCC(c1ccccc1)N(/N=C/c1cc(Cl)cc(Cl)c1O)C(N)=S
InChIInChI=1S/C16H15Cl2N3OS/c1-10(11-5-3-2-4-6-11)21(16(19)23)20-9-12-7-13(17)8-14(18)15(12)22/h2-10,22H,1H3,(H2,19,23)/b20-9+
InChIKeySHTHDGYLAUKAKR-AWQFTUOYSA-N
XLogP4.34
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea
CID 136870139
ethyl (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxy-3-phenylpropanoate
CID 1352916
carbamothioyl-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-dimethylazanium
CID 135781345
2,4-dichloro-6-[(E)-hydrazinylidenemethyl]phenol
CID 135445572
2,4-dichloro-6-[[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]iminomethyl]phenol
CID 135758405
(2R)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 136909038
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 135487591
2,4-dichloro-6-[[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 3279697
(2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 137077961
4-chloro-2,6-bis[(2-sulfanylphenyl)iminomethyl]phenol
CID 135603470
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135612335
(2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid
CID 139074581

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-(1-phenylethyl)thiourea?
The IUPAC name of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-(1-phenylethyl)thiourea (CID 135781426) is 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-(1-phenylethyl)thiourea?
The canonical SMILES for 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-(1-phenylethyl)thiourea is CC(c1ccccc1)N(/N=C/c1cc(Cl)cc(Cl)c1O)C(N)=S.
What is the InChIKey of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-(1-phenylethyl)thiourea?
The InChIKey is SHTHDGYLAUKAKR-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3OS/c1-10(11-5-3-2-4-6-11)21(16(19)23)20-9-12-7-13(17)8-14(18)15(12)22/h2-10,22H,1H3,(H2,19,23)/b20-9+.
What are the key properties of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-(1-phenylethyl)thiourea?
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-(1-phenylethyl)thiourea has a molecular weight of 368.29 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1-(1-phenylethyl)thiourea is sourced from PubChem (CID 135781426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).