1-(4-chloro-2,5-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea

C15H17ClN2O3S — CID 3866456

IUPAC1-(4-chloro-2,5-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea
SMILESCOc1cc(NC(=S)NCc2ccc(C)o2)c(OC)cc1Cl
InChIInChI=1S/C15H17ClN2O3S/c1-9-4-5-10(21-9)8-17-15(22)18-12-7-13(19-2)11(16)6-14(12)20-3/h4-7H,8H2,1-3H3,(H2,17,18,22)
InChIKeyCPHRVJSHVQLNBB-UHFFFAOYSA-N
MW340.83 g/mol
LogP3.75
Rot. Bonds5

About 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea

1-(4-chloro-2,5-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea (PubChem CID 3866456) has the molecular formula C15H17ClN2O3S and a molecular weight of 340.83 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea
PubChem CID3866456
Molecular FormulaC15H17ClN2O3S
Molecular Weight340.83 g/mol
Exact Mass340.06
IUPAC Name1-(4-chloro-2,5-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea
SMILESCOc1cc(NC(=S)NCc2ccc(C)o2)c(OC)cc1Cl
InChIInChI=1S/C15H17ClN2O3S/c1-9-4-5-10(21-9)8-17-15(22)18-12-7-13(19-2)11(16)6-14(12)20-3/h4-7H,8H2,1-3H3,(H2,17,18,22)
InChIKeyCPHRVJSHVQLNBB-UHFFFAOYSA-N
XLogP3.75
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 3793426
2-chloro-4,5-dimethoxy-N-[(5-methylfuran-2-yl)methyl]aniline
CID 43712372
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
CID 1213399
N-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3846042
1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
CID 17312833
1-(4-chloro-2,5-dimethoxyphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
CID 3786652
1-(4-chloro-2-methoxy-5-methylphenyl)-3-ethylthiourea
CID 29175684
ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811364
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 17300163
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811386
1-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propoxybutyl)thiourea
CID 71589910

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea?
The IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea (CID 3866456) is 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea.
What is the SMILES notation for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea?
The canonical SMILES for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea is COc1cc(NC(=S)NCc2ccc(C)o2)c(OC)cc1Cl.
What is the InChIKey of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea?
The InChIKey is CPHRVJSHVQLNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3S/c1-9-4-5-10(21-9)8-17-15(22)18-12-7-13(19-2)11(16)6-14(12)20-3/h4-7H,8H2,1-3H3,(H2,17,18,22).
What are the key properties of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea?
1-(4-chloro-2,5-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea has a molecular weight of 340.83 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea is sourced from PubChem (CID 3866456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).