1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea

C14H15ClN2OS — CID 17369190

IUPAC1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea
SMILESCNC(=S)N(Cc1ccc(Cl)cc1)Cc1ccco1
InChIInChI=1S/C14H15ClN2OS/c1-16-14(19)17(10-13-3-2-8-18-13)9-11-4-6-12(15)7-5-11/h2-8H,9-10H2,1H3,(H,16,19)
InChIKeyQGIFVMHSTWTOMN-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.44
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea

1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea (PubChem CID 17369190) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea
PubChem CID17369190
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea
SMILESCNC(=S)N(Cc1ccc(Cl)cc1)Cc1ccco1
InChIInChI=1S/C14H15ClN2OS/c1-16-14(19)17(10-13-3-2-8-18-13)9-11-4-6-12(15)7-5-11/h2-8H,9-10H2,1H3,(H,16,19)
InChIKeyQGIFVMHSTWTOMN-UHFFFAOYSA-N
XLogP3.44
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4143601
1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea
CID 8786011
1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea
CID 2726728
1-benzyl-1-(furan-2-ylmethyl)-3-propylthiourea
CID 17385332
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-1-(furan-2-ylmethyl)-3-methylthiourea
CID 5225378
3-(4-bromophenyl)-1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 4592206
3-chloro-N-(furan-2-ylmethyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
CID 34907655
1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
CID 17388192
3-cyclooctyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)thiourea
CID 17065435
3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4089065
1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 4061729
3-(2-fluorophenyl)-1,1-bis(furan-2-ylmethyl)thiourea
CID 8727183

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea (CID 17369190) is 1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea is CNC(=S)N(Cc1ccc(Cl)cc1)Cc1ccco1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea?
The InChIKey is QGIFVMHSTWTOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c1-16-14(19)17(10-13-3-2-8-18-13)9-11-4-6-12(15)7-5-11/h2-8H,9-10H2,1H3,(H,16,19).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea?
1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea has a molecular weight of 294.81 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea is sourced from PubChem (CID 17369190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).