1-[3-(2-amino-5-chlorophenyl)-3-hydroxypropyl]-3-ethylthiourea

C12H18ClN3OS — CID 127047967

IUPAC1-[3-(2-amino-5-chlorophenyl)-3-hydroxypropyl]-3-ethylthiourea
SMILESCCNC(=S)NCCC(O)c1cc(Cl)ccc1N
InChIInChI=1S/C12H18ClN3OS/c1-2-15-12(18)16-6-5-11(17)9-7-8(13)3-4-10(9)14/h3-4,7,11,17H,2,5-6,14H2,1H3,(H2,15,16,18)
InChIKeyYYYDGQRHFSDAPH-UHFFFAOYSA-N
MW287.82 g/mol
LogP1.83
Rot. Bonds5

About 1-[3-(2-amino-5-chlorophenyl)-3-hydroxypropyl]-3-ethylthiourea

1-[3-(2-amino-5-chlorophenyl)-3-hydroxypropyl]-3-ethylthiourea (PubChem CID 127047967) has the molecular formula C12H18ClN3OS and a molecular weight of 287.82 g/mol. Its IUPAC name is 1-[3-(2-amino-5-chlorophenyl)-3-hydroxypropyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[3-(2-amino-5-chlorophenyl)-3-hydroxypropyl]-3-ethylthiourea
PubChem CID127047967
Molecular FormulaC12H18ClN3OS
Molecular Weight287.82 g/mol
Exact Mass287.09
IUPAC Name1-[3-(2-amino-5-chlorophenyl)-3-hydroxypropyl]-3-ethylthiourea
SMILESCCNC(=S)NCCC(O)c1cc(Cl)ccc1N
InChIInChI=1S/C12H18ClN3OS/c1-2-15-12(18)16-6-5-11(17)9-7-8(13)3-4-10(9)14/h3-4,7,11,17H,2,5-6,14H2,1H3,(H2,15,16,18)
InChIKeyYYYDGQRHFSDAPH-UHFFFAOYSA-N
XLogP1.83
TPSA70.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.82
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-amino-5-methoxyphenyl)-3-hydroxypropyl]-3-methylthiourea
CID 127046260
1-(2-amino-5-chlorophenyl)-2-(methylamino)ethanol
CID 105453261
3-amino-1-(2-amino-4-chlorophenyl)propan-1-ol
CID 105453264
(1S,2R)-1-amino-1-(2-amino-5-chlorophenyl)butan-2-ol
CID 130707571
2-amino-1-(2-amino-5-chlorophenyl)butan-1-ol
CID 130893189
(1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-3-methylpentan-2-ol
CID 171265293
(1S)-1-amino-1-(2-amino-5-chlorophenyl)propan-2-ol
CID 130778347
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propan-1-ol
CID 131144046
1-(2-amino-5-methylphenyl)butan-1-ol
CID 112541135
(1R,2S)-1-amino-1-(2-amino-5-chlorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171265300
1-(2-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873792
1-(4-chloro-2-fluorophenyl)-3-(methylamino)propan-1-ol
CID 167001188

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-amino-5-chlorophenyl)-3-hydroxypropyl]-3-ethylthiourea?
The IUPAC name of 1-[3-(2-amino-5-chlorophenyl)-3-hydroxypropyl]-3-ethylthiourea (CID 127047967) is 1-[3-(2-amino-5-chlorophenyl)-3-hydroxypropyl]-3-ethylthiourea.
What is the SMILES notation for 1-[3-(2-amino-5-chlorophenyl)-3-hydroxypropyl]-3-ethylthiourea?
The canonical SMILES for 1-[3-(2-amino-5-chlorophenyl)-3-hydroxypropyl]-3-ethylthiourea is CCNC(=S)NCCC(O)c1cc(Cl)ccc1N.
What is the InChIKey of 1-[3-(2-amino-5-chlorophenyl)-3-hydroxypropyl]-3-ethylthiourea?
The InChIKey is YYYDGQRHFSDAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3OS/c1-2-15-12(18)16-6-5-11(17)9-7-8(13)3-4-10(9)14/h3-4,7,11,17H,2,5-6,14H2,1H3,(H2,15,16,18).
What are the key properties of 1-[3-(2-amino-5-chlorophenyl)-3-hydroxypropyl]-3-ethylthiourea?
1-[3-(2-amino-5-chlorophenyl)-3-hydroxypropyl]-3-ethylthiourea has a molecular weight of 287.82 g/mol, XLogP of 1.83, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-amino-5-chlorophenyl)-3-hydroxypropyl]-3-ethylthiourea is sourced from PubChem (CID 127047967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).