1-amino-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)thiourea

C12H13ClFN3O2S — CID 118123524

IUPAC1-amino-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)thiourea
SMILESC#CCOc1cc(NC(=S)N(N)CCO)c(F)cc1Cl
InChIInChI=1S/C12H13ClFN3O2S/c1-2-5-19-11-7-10(9(14)6-8(11)13)16-12(20)17(15)3-4-18/h1,6-7,18H,3-5,15H2,(H,16,20)
InChIKeyWZNSVESHGSCCAQ-UHFFFAOYSA-N
MW317.77 g/mol
LogP1.36
Rot. Bonds5

About 1-amino-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)thiourea

1-amino-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)thiourea (PubChem CID 118123524) has the molecular formula C12H13ClFN3O2S and a molecular weight of 317.77 g/mol. Its IUPAC name is 1-amino-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)thiourea
PubChem CID118123524
Molecular FormulaC12H13ClFN3O2S
Molecular Weight317.77 g/mol
Exact Mass317.04
IUPAC Name1-amino-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)thiourea
SMILESC#CCOc1cc(NC(=S)N(N)CCO)c(F)cc1Cl
InChIInChI=1S/C12H13ClFN3O2S/c1-2-5-19-11-7-10(9(14)6-8(11)13)16-12(20)17(15)3-4-18/h1,6-7,18H,3-5,15H2,(H,16,20)
InChIKeyWZNSVESHGSCCAQ-UHFFFAOYSA-N
XLogP1.36
TPSA70.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)urea
CID 118464862
3-iodoprop-2-ynyl 2-(4-chloro-2-fluoro-5-prop-2-ynoxyanilino)-2-oxoacetate
CID 54261097
[2-[(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)carbamoyl]thiophen-3-yl] hydrogen carbonate
CID 87351077
1-chloro-4-fluoro-2-prop-2-ynoxybenzene
CID 22482803
2,4-dichloro-5-prop-2-ynoxyaniline;hydrochloride
CID 141437636
1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea
CID 118123567
N-(2,4-dichloro-5-prop-2-ynoxyanilino)formamide
CID 10999770
N-(2,4-dichloro-5-prop-2-ynoxyphenyl)-2-methylpropanehydrazonoyl chloride
CID 154088976
methyl 1-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-oxo-1,2,4-triazolidine-3-carboxylate
CID 123634054
O-(2,4-dichloro-5-prop-2-ynoxyphenyl) 2,5-dihydropyrrole-1-carbothioate
CID 54466629
1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea
CID 111475231
N-(4-chloro-3-prop-2-ynoxyphenyl)-2-methylfuran-3-carbothioamide
CID 3000931

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-amino-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)thiourea (CID 118123524) is 1-amino-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-amino-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-amino-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)thiourea is C#CCOc1cc(NC(=S)N(N)CCO)c(F)cc1Cl.
What is the InChIKey of 1-amino-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)thiourea?
The InChIKey is WZNSVESHGSCCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O2S/c1-2-5-19-11-7-10(9(14)6-8(11)13)16-12(20)17(15)3-4-18/h1,6-7,18H,3-5,15H2,(H,16,20).
What are the key properties of 1-amino-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)thiourea?
1-amino-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)thiourea has a molecular weight of 317.77 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 118123524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).