1-(2,4-dimethylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea;hydrochloride

C14H19ClN4S — CID 163329394

IUPAC1-(2,4-dimethylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea;hydrochloride
SMILESCc1ccc(NC(=S)NCCc2cnc[nH]2)c(C)c1.Cl
InChIInChI=1S/C14H18N4S.ClH/c1-10-3-4-13(11(2)7-10)18-14(19)16-6-5-12-8-15-9-17-12;/h3-4,7-9H,5-6H2,1-2H3,(H,15,17)(H2,16,18,19);1H
InChIKeyTXMXZVPHRBKANQ-UHFFFAOYSA-N
MW310.85 g/mol
LogP2.98
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea;hydrochloride

1-(2,4-dimethylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea;hydrochloride (PubChem CID 163329394) has the molecular formula C14H19ClN4S and a molecular weight of 310.85 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea;hydrochloride.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea;hydrochloride
PubChem CID163329394
Molecular FormulaC14H19ClN4S
Molecular Weight310.85 g/mol
Exact Mass310.10
IUPAC Name1-(2,4-dimethylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea;hydrochloride
SMILESCc1ccc(NC(=S)NCCc2cnc[nH]2)c(C)c1.Cl
InChIInChI=1S/C14H18N4S.ClH/c1-10-3-4-13(11(2)7-10)18-14(19)16-6-5-12-8-15-9-17-12;/h3-4,7-9H,5-6H2,1-2H3,(H,15,17)(H2,16,18,19);1H
InChIKeyTXMXZVPHRBKANQ-UHFFFAOYSA-N
XLogP2.98
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 52.98
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-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]thiourea
CID 17089216
1-(4-acetylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea
CID 2027364
copper;tetrakis(1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-methylphenyl)urea);dichloride
CID 139185524
1-(2,4-dimethylphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 43952970
2-[2-(1H-imidazol-5-yl)ethylamino]-5-methylbenzonitrile
CID 107931307
1-(2,4-dimethylphenyl)-3-(2-methylprop-2-enyl)thiourea
CID 15113012
1-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 16798357
1-[3-(1H-imidazol-5-yl)propyl]-3-propylthiourea
CID 10398801
N-[2-(1H-imidazol-5-yl)ethyl]-2-methylprop-2-enamide
CID 54544800
1-(2,4-dimethylphenyl)-3-[(2-methylphenyl)methyl]thiourea
CID 92766117
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 100598919
3-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-5-methylbenzamide
CID 104852790

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea;hydrochloride?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea;hydrochloride (CID 163329394) is 1-(2,4-dimethylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea;hydrochloride.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea;hydrochloride?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea;hydrochloride is Cc1ccc(NC(=S)NCCc2cnc[nH]2)c(C)c1.Cl.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea;hydrochloride?
The InChIKey is TXMXZVPHRBKANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S.ClH/c1-10-3-4-13(11(2)7-10)18-14(19)16-6-5-12-8-15-9-17-12;/h3-4,7-9H,5-6H2,1-2H3,(H,15,17)(H2,16,18,19);1H.
What are the key properties of 1-(2,4-dimethylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea;hydrochloride?
1-(2,4-dimethylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea;hydrochloride has a molecular weight of 310.85 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]thiourea;hydrochloride is sourced from PubChem (CID 163329394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).