1-[1-(2-fluorophenyl)ethenylamino]-3-(2-methoxyethyl)thiourea

C12H16FN3OS — CID 2489635

IUPAC1-[1-(2-fluorophenyl)ethenylamino]-3-(2-methoxyethyl)thiourea
SMILESC=C(NNC(=S)NCCOC)c1ccccc1F
InChIInChI=1S/C12H16FN3OS/c1-9(10-5-3-4-6-11(10)13)15-16-12(18)14-7-8-17-2/h3-6,15H,1,7-8H2,2H3,(H2,14,16,18)
InChIKeySLZXYYDXTZZTES-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.41
Rot. Bonds6

About 1-[1-(2-fluorophenyl)ethenylamino]-3-(2-methoxyethyl)thiourea

1-[1-(2-fluorophenyl)ethenylamino]-3-(2-methoxyethyl)thiourea (PubChem CID 2489635) has the molecular formula C12H16FN3OS and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)ethenylamino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)ethenylamino]-3-(2-methoxyethyl)thiourea
PubChem CID2489635
Molecular FormulaC12H16FN3OS
Molecular Weight269.34 g/mol
Exact Mass269.10
IUPAC Name1-[1-(2-fluorophenyl)ethenylamino]-3-(2-methoxyethyl)thiourea
SMILESC=C(NNC(=S)NCCOC)c1ccccc1F
InChIInChI=1S/C12H16FN3OS/c1-9(10-5-3-4-6-11(10)13)15-16-12(18)14-7-8-17-2/h3-6,15H,1,7-8H2,2H3,(H2,14,16,18)
InChIKeySLZXYYDXTZZTES-UHFFFAOYSA-N
XLogP1.41
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[1-(furan-2-yl)ethenylamino]-3-(2-methoxyethyl)thiourea
CID 2342479
1-[(2-fluorobenzoyl)amino]-3-propylthiourea
CID 40654508
1-N,2-N-bis(2-methoxyethyl)benzene-1,2-dicarboxamide
CID 4574574
1-(2-fluorophenyl)-N-methoxyethenamine
CID 57082075
2-[(4-fluorobenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17150463
2-bromo-N-(2-methoxyethylcarbamothioyl)benzamide
CID 2239625
1-(2-methoxyethyl)-3-(2-methylphenyl)thiourea
CID 2253001
N-(2-methoxyethyl)-2-methylsulfanylbenzamide
CID 5090487
2-fluoro-N-[2-(2-methoxyphenoxy)ethyl]benzamide
CID 26555567
1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethyl)thiourea
CID 113228035
1-(2-methoxyethyl)-3-(1-phenylethyl)thiourea
CID 19649785
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)ethenylamino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[1-(2-fluorophenyl)ethenylamino]-3-(2-methoxyethyl)thiourea (CID 2489635) is 1-[1-(2-fluorophenyl)ethenylamino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[1-(2-fluorophenyl)ethenylamino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[1-(2-fluorophenyl)ethenylamino]-3-(2-methoxyethyl)thiourea is C=C(NNC(=S)NCCOC)c1ccccc1F.
What is the InChIKey of 1-[1-(2-fluorophenyl)ethenylamino]-3-(2-methoxyethyl)thiourea?
The InChIKey is SLZXYYDXTZZTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3OS/c1-9(10-5-3-4-6-11(10)13)15-16-12(18)14-7-8-17-2/h3-6,15H,1,7-8H2,2H3,(H2,14,16,18).
What are the key properties of 1-[1-(2-fluorophenyl)ethenylamino]-3-(2-methoxyethyl)thiourea?
1-[1-(2-fluorophenyl)ethenylamino]-3-(2-methoxyethyl)thiourea has a molecular weight of 269.34 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)ethenylamino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 2489635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).