1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea

C16H14Cl3N3OS — CID 6155707

IUPAC1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESCNC(=S)N/N=C\c1ccc(OCc2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C16H14Cl3N3OS/c1-20-16(24)22-21-8-10-2-4-11(5-3-10)23-9-12-13(17)6-7-14(18)15(12)19/h2-8H,9H2,1H3,(H2,20,22,24)/b21-8-
InChIKeyITLOBUXOFQYKIF-WNFQYIGGSA-N
MW402.73 g/mol
LogP4.65
Rot. Bonds5

About 1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea

1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 6155707) has the molecular formula C16H14Cl3N3OS and a molecular weight of 402.73 g/mol. Its IUPAC name is 1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID6155707
Molecular FormulaC16H14Cl3N3OS
Molecular Weight402.73 g/mol
Exact Mass400.99
IUPAC Name1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESCNC(=S)N/N=C\c1ccc(OCc2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C16H14Cl3N3OS/c1-20-16(24)22-21-8-10-2-4-11(5-3-10)23-9-12-13(17)6-7-14(18)15(12)19/h2-8H,9H2,1H3,(H2,20,22,24)/b21-8-
InChIKeyITLOBUXOFQYKIF-WNFQYIGGSA-N
XLogP4.65
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.73
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4580725
(NE)-N-[[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 42303354
1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3646609
1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 6257139
N-methyl-N-[(E)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 110339767
1-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea
CID 6261117
1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 4081572
[(Z)-[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 5416165
1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164243
1-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea
CID 110338767
1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea
CID 7575221
N'-[(E)-[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 19661089

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea (CID 6155707) is 1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea is CNC(=S)N/N=C\c1ccc(OCc2c(Cl)ccc(Cl)c2Cl)cc1.
What is the InChIKey of 1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is ITLOBUXOFQYKIF-WNFQYIGGSA-N. The full InChI is InChI=1S/C16H14Cl3N3OS/c1-20-16(24)22-21-8-10-2-4-11(5-3-10)23-9-12-13(17)6-7-14(18)15(12)19/h2-8H,9H2,1H3,(H2,20,22,24)/b21-8-.
What are the key properties of 1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea?
1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 402.73 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 6155707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).