1-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)thiourea

C17H15F4N3O2S — CID 7933567

IUPAC1-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N/N=C\c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C17H15F4N3O2S/c1-10-4-2-3-5-13(10)23-17(27)24-22-9-11-6-7-12(25-15(18)19)8-14(11)26-16(20)21/h2-9,15-16H,1H3,(H2,23,24,27)/b22-9-
InChIKeyHUGVIFCGKLNQGC-AFPJDJCSSA-N
MW401.39 g/mol
LogP4.52
Rot. Bonds7

About 1-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)thiourea

1-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)thiourea (PubChem CID 7933567) has the molecular formula C17H15F4N3O2S and a molecular weight of 401.39 g/mol. Its IUPAC name is 1-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)thiourea
PubChem CID7933567
Molecular FormulaC17H15F4N3O2S
Molecular Weight401.39 g/mol
Exact Mass401.08
IUPAC Name1-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N/N=C\c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C17H15F4N3O2S/c1-10-4-2-3-5-13(10)23-17(27)24-22-9-11-6-7-12(25-15(18)19)8-14(11)26-16(20)21/h2-9,15-16H,1H3,(H2,23,24,27)/b22-9-
InChIKeyHUGVIFCGKLNQGC-AFPJDJCSSA-N
XLogP4.52
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(difluoromethoxy)phenyl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
CID 6901845
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6046280
ethyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate
CID 6905460
tert-butyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate
CID 6905642
2-[2-[(Z)-[(2-methylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetate
CID 7933533
1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 6301268
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135612335
1-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
1-(2-methylphenyl)-3-[(Z)-naphthalen-2-ylmethylideneamino]thiourea
CID 7933456
1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6906457
1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6902328
N'-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-N-(2-methylphenyl)oxamide
CID 6876538

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)thiourea (CID 7933567) is 1-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)N/N=C\c1ccc(OC(F)F)cc1OC(F)F.
What is the InChIKey of 1-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)thiourea?
The InChIKey is HUGVIFCGKLNQGC-AFPJDJCSSA-N. The full InChI is InChI=1S/C17H15F4N3O2S/c1-10-4-2-3-5-13(10)23-17(27)24-22-9-11-6-7-12(25-15(18)19)8-14(11)26-16(20)21/h2-9,15-16H,1H3,(H2,23,24,27)/b22-9-.
What are the key properties of 1-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)thiourea?
1-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)thiourea has a molecular weight of 401.39 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 7933567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).