1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylthiourea

C10H13ClN2OS — CID 14458362

IUPAC1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylthiourea
SMILESCNC(=S)NCC(O)c1ccc(Cl)cc1
InChIInChI=1S/C10H13ClN2OS/c1-12-10(15)13-6-9(14)7-2-4-8(11)5-3-7/h2-5,9,14H,6H2,1H3,(H2,12,13,15)
InChIKeyAJJODNYYROUQDK-UHFFFAOYSA-N
MW244.75 g/mol
LogP1.47
Rot. Bonds3

About 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylthiourea

1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylthiourea (PubChem CID 14458362) has the molecular formula C10H13ClN2OS and a molecular weight of 244.75 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylthiourea
PubChem CID14458362
Molecular FormulaC10H13ClN2OS
Molecular Weight244.75 g/mol
Exact Mass244.04
IUPAC Name1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylthiourea
SMILESCNC(=S)NCC(O)c1ccc(Cl)cc1
InChIInChI=1S/C10H13ClN2OS/c1-12-10(15)13-6-9(14)7-2-4-8(11)5-3-7/h2-5,9,14H,6H2,1H3,(H2,12,13,15)
InChIKeyAJJODNYYROUQDK-UHFFFAOYSA-N
XLogP1.47
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.75
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-methylpropanamide
CID 82117612
(1S)-1-(4-chlorophenyl)-2-(propan-2-ylamino)ethanol
CID 42553219
4-chloro-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide
CID 110885428
(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)ethanol
CID 39247269
N-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]prop-2-enamide
CID 166414513
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-ethoxyacetamide
CID 110885506
(2E,4E)-N-[2-(4-chlorophenyl)-2-hydroxyethyl]hexa-2,4-dienamide
CID 110465762
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-(dimethylamino)-3-methylbutanamide
CID 111107154
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-methylcyclopropane-1-carboxamide
CID 110885456
1-(4-chlorophenyl)-2-(prop-2-ynylamino)ethanol
CID 60724752
CID 89213423
CID 89213423
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[2-(diethylamino)propyl]urea
CID 110893643

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylthiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylthiourea (CID 14458362) is 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylthiourea is CNC(=S)NCC(O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylthiourea?
The InChIKey is AJJODNYYROUQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2OS/c1-12-10(15)13-6-9(14)7-2-4-8(11)5-3-7/h2-5,9,14H,6H2,1H3,(H2,12,13,15).
What are the key properties of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylthiourea?
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylthiourea has a molecular weight of 244.75 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylthiourea is sourced from PubChem (CID 14458362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).