1-[1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]-3-cyclohexylthiourea

C17H21F4N3O2S — CID 5062296

IUPAC1-[1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]-3-cyclohexylthiourea
SMILESCC(=NNC(=S)NC1CCCCC1)c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C17H21F4N3O2S/c1-10(23-24-17(27)22-11-5-3-2-4-6-11)13-8-7-12(25-15(18)19)9-14(13)26-16(20)21/h7-9,11,15-16H,2-6H2,1H3,(H2,22,24,27)
InChIKeyPIXBBIBGKNAJBS-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.41
Rot. Bonds7

About 1-[1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]-3-cyclohexylthiourea

1-[1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]-3-cyclohexylthiourea (PubChem CID 5062296) has the molecular formula C17H21F4N3O2S and a molecular weight of 407.43 g/mol. Its IUPAC name is 1-[1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]-3-cyclohexylthiourea
PubChem CID5062296
Molecular FormulaC17H21F4N3O2S
Molecular Weight407.43 g/mol
Exact Mass407.13
IUPAC Name1-[1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]-3-cyclohexylthiourea
SMILESCC(=NNC(=S)NC1CCCCC1)c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C17H21F4N3O2S/c1-10(23-24-17(27)22-11-5-3-2-4-6-11)13-8-7-12(25-15(18)19)9-14(13)26-16(20)21/h7-9,11,15-16H,2-6H2,1H3,(H2,22,24,27)
InChIKeyPIXBBIBGKNAJBS-UHFFFAOYSA-N
XLogP4.41
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.41
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

methyl N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 6168777
1-cyclohexyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea
CID 135612403
1-cyclohexyl-3-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]thiourea
CID 135731260
1-cyclohexyl-3-(1-naphthalen-2-ylethylideneamino)thiourea
CID 4226661
1-cyclohexyl-3-[1-[6-[N-(cyclohexylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
CID 162344959
1-cyclohexyl-3-[[(Z)-1-[4-(difluoromethoxy)phenyl]prop-1-enyl]amino]thiourea
CID 2363194
1-cyclohexyl-3-[2-[4-(difluoromethoxy)phenyl]ethyl]thiourea
CID 9283611
2-(benzotriazol-1-yl)-N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]acetamide
CID 6258532
[1-[2-(difluoromethoxy)phenyl]ethylideneamino]thiourea
CID 76872298
N-[2-(cyclohexylamino)-2-oxoethyl]-2-(difluoromethoxy)-4-fluorobenzamide
CID 71977709
2-chloro-N-cyclohexyl-2-[4-(difluoromethoxy)phenyl]acetamide
CID 62226849
1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea
CID 19650524

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]-3-cyclohexylthiourea?
The IUPAC name of 1-[1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]-3-cyclohexylthiourea (CID 5062296) is 1-[1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]-3-cyclohexylthiourea is CC(=NNC(=S)NC1CCCCC1)c1ccc(OC(F)F)cc1OC(F)F.
What is the InChIKey of 1-[1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]-3-cyclohexylthiourea?
The InChIKey is PIXBBIBGKNAJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4N3O2S/c1-10(23-24-17(27)22-11-5-3-2-4-6-11)13-8-7-12(25-15(18)19)9-14(13)26-16(20)21/h7-9,11,15-16H,2-6H2,1H3,(H2,22,24,27).
What are the key properties of 1-[1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]-3-cyclohexylthiourea?
1-[1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]-3-cyclohexylthiourea has a molecular weight of 407.43 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]-3-cyclohexylthiourea is sourced from PubChem (CID 5062296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).