ethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea

C13H22N2OS — CID 143711029

IUPACethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea
SMILESCC.Cc1cccc(CNC(=S)NCCO)c1
InChIInChI=1S/C11H16N2OS.C2H6/c1-9-3-2-4-10(7-9)8-13-11(15)12-5-6-14;1-2/h2-4,7,14H,5-6,8H2,1H3,(H2,12,13,15);1-2H3
InChIKeyXBTXWISUESQPPK-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.98
Rot. Bonds4

About ethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea

ethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea (PubChem CID 143711029) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is ethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Nameethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea
PubChem CID143711029
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Nameethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea
SMILESCC.Cc1cccc(CNC(=S)NCCO)c1
InChIInChI=1S/C11H16N2OS.C2H6/c1-9-3-2-4-10(7-9)8-13-11(15)12-5-6-14;1-2/h2-4,7,14H,5-6,8H2,1H3,(H2,12,13,15);1-2H3
InChIKeyXBTXWISUESQPPK-UHFFFAOYSA-N
XLogP1.98
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.98
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

1-[(3-bromophenyl)methyl]-3-(2-hydroxyethyl)thiourea
CID 59050729
1-tert-butyl-3-[(3-methylphenyl)methyl]thiourea
CID 3654029
1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 12622964
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
1-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea
CID 100627989
1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100627942
2-bromo-N-[(3-methylphenyl)methyl]acetamide
CID 63679307
1-(3-methylsulfanylpropyl)-3-[[3-[(3-methylsulfanylpropylcarbamothioylamino)methyl]phenyl]methyl]thiourea
CID 18208247
1-[(3-fluorophenyl)methyl]-3-propylthiourea
CID 115579624
(3-methylphenyl)methylurea
CID 60776531
1-(2,6-dimethylphenyl)-3-(2-hydroxyethyl)thiourea
CID 2731006
ethane;2-methyl-N-[(3-methylphenyl)methyl]propanamide
CID 169133923

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea?
The IUPAC name of ethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea (CID 143711029) is ethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea.
What is the SMILES notation for ethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea?
The canonical SMILES for ethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea is CC.Cc1cccc(CNC(=S)NCCO)c1.
What is the InChIKey of ethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea?
The InChIKey is XBTXWISUESQPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS.C2H6/c1-9-3-2-4-10(7-9)8-13-11(15)12-5-6-14;1-2/h2-4,7,14H,5-6,8H2,1H3,(H2,12,13,15);1-2H3.
What are the key properties of ethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea?
ethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea has a molecular weight of 254.40 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea is sourced from PubChem (CID 143711029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).