1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-ethylthiourea

C11H13F2N3OS — CID 6301268

IUPAC1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1ccccc1OC(F)F
InChIInChI=1S/C11H13F2N3OS/c1-2-14-11(18)16-15-7-8-5-3-4-6-9(8)17-10(12)13/h3-7,10H,2H2,1H3,(H2,14,16,18)/b15-7-
InChIKeySSXRUKTUNWLSON-CHHVJCJISA-N
MW273.31 g/mol
LogP2.11
Rot. Bonds5

About 1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-ethylthiourea

1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-ethylthiourea (PubChem CID 6301268) has the molecular formula C11H13F2N3OS and a molecular weight of 273.31 g/mol. Its IUPAC name is 1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-ethylthiourea
PubChem CID6301268
Molecular FormulaC11H13F2N3OS
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1ccccc1OC(F)F
InChIInChI=1S/C11H13F2N3OS/c1-2-14-11(18)16-15-7-8-5-3-4-6-9(8)17-10(12)13/h3-7,10H,2H2,1H3,(H2,14,16,18)/b15-7-
InChIKeySSXRUKTUNWLSON-CHHVJCJISA-N
XLogP2.11
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
1,3-bis[(2-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 2566373
1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 3287198
N-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-2-(2-ethoxyphenoxy)acetamide
CID 42991594
methyl 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]benzoate
CID 9215995
methyl 4-[[2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 7986305
1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085782
1-ethyl-3-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7710641
1-[(Z)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]-3-(2-methylphenyl)thiourea
CID 7933567
1-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728702
1-[(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3622824
1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 5100536

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-ethylthiourea (CID 6301268) is 1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C\c1ccccc1OC(F)F.
What is the InChIKey of 1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is SSXRUKTUNWLSON-CHHVJCJISA-N. The full InChI is InChI=1S/C11H13F2N3OS/c1-2-14-11(18)16-15-7-8-5-3-4-6-9(8)17-10(12)13/h3-7,10H,2H2,1H3,(H2,14,16,18)/b15-7-.
What are the key properties of 1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-ethylthiourea?
1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 273.31 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 6301268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).