1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea

C14H15ClN2OS — CID 3857332

IUPAC1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea
SMILESCc1cc(C)c(NC(=S)NCc2ccco2)c(Cl)c1
InChIInChI=1S/C14H15ClN2OS/c1-9-6-10(2)13(12(15)7-9)17-14(19)16-8-11-4-3-5-18-11/h3-7H,8H2,1-2H3,(H2,16,17,19)
InChIKeyGSWDCWNTXWANBF-UHFFFAOYSA-N
MW294.81 g/mol
LogP4.04
Rot. Bonds3

About 1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea

1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea (PubChem CID 3857332) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is 1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea
PubChem CID3857332
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea
SMILESCc1cc(C)c(NC(=S)NCc2ccco2)c(Cl)c1
InChIInChI=1S/C14H15ClN2OS/c1-9-6-10(2)13(12(15)7-9)17-14(19)16-8-11-4-3-5-18-11/h3-7H,8H2,1-2H3,(H2,16,17,19)
InChIKeyGSWDCWNTXWANBF-UHFFFAOYSA-N
XLogP4.04
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 54.04
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-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea
CID 163670813
1-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 3275137
N-(2-chloro-4,6-dimethylphenyl)-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide
CID 108961418
1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 2826690
1-(furan-2-ylmethyl)-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea
CID 8654191
2-(2-chloro-4,6-dimethylanilino)-N-(furan-2-ylmethyl)-6-methylpyrimidine-4-carboxamide
CID 109327009
1-N-(furan-2-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108974641
1-(furan-2-ylmethyl)-3-(2-methyl-5-nitrophenyl)thiourea
CID 8620231
1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea
CID 8618168
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19342457
2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)-N-(furan-2-ylmethyl)acetamide
CID 113155016
4-(2-chloro-4,6-dimethylphenyl)-N-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 113106498

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea (CID 3857332) is 1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea is Cc1cc(C)c(NC(=S)NCc2ccco2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea?
The InChIKey is GSWDCWNTXWANBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c1-9-6-10(2)13(12(15)7-9)17-14(19)16-8-11-4-3-5-18-11/h3-7H,8H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea?
1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea has a molecular weight of 294.81 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 3857332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).