1-(2-methoxy-5-methylphenyl)-3-propylthiourea

C12H18N2OS — CID 8627484

IUPAC1-(2-methoxy-5-methylphenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1cc(C)ccc1OC
InChIInChI=1S/C12H18N2OS/c1-4-7-13-12(16)14-10-8-9(2)5-6-11(10)15-3/h5-6,8H,4,7H2,1-3H3,(H2,13,14,16)
InChIKeyPPUNXRRZGISEFG-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.70
Rot. Bonds4

About 1-(2-methoxy-5-methylphenyl)-3-propylthiourea

1-(2-methoxy-5-methylphenyl)-3-propylthiourea (PubChem CID 8627484) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-3-propylthiourea.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-3-propylthiourea
PubChem CID8627484
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name1-(2-methoxy-5-methylphenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1cc(C)ccc1OC
InChIInChI=1S/C12H18N2OS/c1-4-7-13-12(16)14-10-8-9(2)5-6-11(10)15-3/h5-6,8H,4,7H2,1-3H3,(H2,13,14,16)
InChIKeyPPUNXRRZGISEFG-UHFFFAOYSA-N
XLogP2.70
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(2-methoxy-5-methylphenyl)thiourea
CID 8627468
1-(2-methoxy-5-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649928
4-methoxy-3-(propylcarbamothioylamino)benzoic acid
CID 100555293
1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea
CID 19650169
1-(2-methoxy-5-methylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 3433038
1-(5-chloro-2-methylphenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 17283684
1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 3249557
1-(2-methoxy-5-methylphenyl)-3-naphthalen-1-ylthiourea
CID 971903
1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea
CID 7136958
N-[(2-methoxy-5-methylphenyl)carbamothioylamino]formamide
CID 17370960
1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea
CID 8561853
N-(2-chloroethyl)-N'-(2-methoxy-5-methylphenyl)oxamide
CID 108513847

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-propylthiourea?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-propylthiourea (CID 8627484) is 1-(2-methoxy-5-methylphenyl)-3-propylthiourea.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-3-propylthiourea?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-3-propylthiourea is CCCNC(=S)Nc1cc(C)ccc1OC.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-3-propylthiourea?
The InChIKey is PPUNXRRZGISEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-4-7-13-12(16)14-10-8-9(2)5-6-11(10)15-3/h5-6,8H,4,7H2,1-3H3,(H2,13,14,16).
What are the key properties of 1-(2-methoxy-5-methylphenyl)-3-propylthiourea?
1-(2-methoxy-5-methylphenyl)-3-propylthiourea has a molecular weight of 238.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-3-propylthiourea is sourced from PubChem (CID 8627484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).