(3,4-dimethoxyphenyl)thiourea

C9H12N2O2S — CID 5105526

IUPAC(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(N)=S)cc1OC
InChIInChI=1S/C9H12N2O2S/c1-12-7-4-3-6(11-9(10)14)5-8(7)13-2/h3-5H,1-2H3,(H3,10,11,14)
InChIKeyVMKQIIHXIOEFLH-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.36
Rot. Bonds3

About (3,4-dimethoxyphenyl)thiourea

(3,4-dimethoxyphenyl)thiourea (PubChem CID 5105526) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)thiourea
PubChem CID5105526
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(N)=S)cc1OC
InChIInChI=1S/C9H12N2O2S/c1-12-7-4-3-6(11-9(10)14)5-8(7)13-2/h3-5H,1-2H3,(H3,10,11,14)
InChIKeyVMKQIIHXIOEFLH-UHFFFAOYSA-N
XLogP1.36
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dimethoxyaniline
CID 22770
5-Methoxy-2-mercaptobenzimidazole
CID 665603
N-(4-Methoxyphenyl)-N'-phenylthiourea
CID 686507
4-Thioureidoanisole
CID 667549
3-Ureidoanisole
CID 101483
1,3-Bis(4-methoxyphenyl)thiourea
CID 706970
(1,3-Dioxaindan-5-yl)thiourea
CID 1471599
1-(4-Hydroxyphenyl)-3-(3-methoxyphenyl)thiourea
CID 2803091
N-(3,4-dimethoxyphenyl)-2,2,2-trifluoroacetamide
CID 886009
4-Ethoxyphenylthiourea
CID 853569
2-cyano-N-(3,4-dimethoxyphenyl)acetamide
CID 3788216
(2,3-Dihydro-1,4-benzodioxin-6-yl)urea
CID 3837306

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)thiourea?
The IUPAC name of (3,4-dimethoxyphenyl)thiourea (CID 5105526) is (3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for (3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for (3,4-dimethoxyphenyl)thiourea is COc1ccc(NC(N)=S)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)thiourea?
The InChIKey is VMKQIIHXIOEFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-12-7-4-3-6(11-9(10)14)5-8(7)13-2/h3-5H,1-2H3,(H3,10,11,14).
What are the key properties of (3,4-dimethoxyphenyl)thiourea?
(3,4-dimethoxyphenyl)thiourea has a molecular weight of 212.27 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 5105526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).