1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea

C11H11ClFN3S — CID 7539503

IUPAC1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C11H11ClFN3S/c1-2-6-14-11(17)16-15-7-8-9(12)4-3-5-10(8)13/h2-5,7H,1,6H2,(H2,14,16,17)/b15-7+
InChIKeyQHMWEZHGHUSQIR-VIZOYTHASA-N
MW271.75 g/mol
LogP2.46
Rot. Bonds4

About 1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea

1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 7539503) has the molecular formula C11H11ClFN3S and a molecular weight of 271.75 g/mol. Its IUPAC name is 1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID7539503
Molecular FormulaC11H11ClFN3S
Molecular Weight271.75 g/mol
Exact Mass271.03
IUPAC Name1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C11H11ClFN3S/c1-2-6-14-11(17)16-15-7-8-9(12)4-3-5-10(8)13/h2-5,7H,1,6H2,(H2,14,16,17)/b15-7+
InChIKeyQHMWEZHGHUSQIR-VIZOYTHASA-N
XLogP2.46
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-chloro-6-fluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 42912592
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6902686
1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3646609
1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea
CID 6178455
1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 5130912
N-[(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 4166236
1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3502918
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135717163
1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea
CID 110337009
1-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 3524205
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-methylthiourea
CID 6902921
1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695022

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea (CID 7539503) is 1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1c(F)cccc1Cl.
What is the InChIKey of 1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is QHMWEZHGHUSQIR-VIZOYTHASA-N. The full InChI is InChI=1S/C11H11ClFN3S/c1-2-6-14-11(17)16-15-7-8-9(12)4-3-5-10(8)13/h2-5,7H,1,6H2,(H2,14,16,17)/b15-7+.
What are the key properties of 1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 271.75 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 7539503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).