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

C14H15ClN2OS — CID 8786011

IUPAC1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea
SMILESCN(Cc1ccc(Cl)cc1)C(=S)NCc1ccco1
InChIInChI=1S/C14H15ClN2OS/c1-17(10-11-4-6-12(15)7-5-11)14(19)16-9-13-3-2-8-18-13/h2-8H,9-10H2,1H3,(H,16,19)
InChIKeySIXXOUCHDHNAFA-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.44
Rot. Bonds4

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

1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea (PubChem CID 8786011) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea
PubChem CID8786011
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea
SMILESCN(Cc1ccc(Cl)cc1)C(=S)NCc1ccco1
InChIInChI=1S/C14H15ClN2OS/c1-17(10-11-4-6-12(15)7-5-11)14(19)16-9-13-3-2-8-18-13/h2-8H,9-10H2,1H3,(H,16,19)
InChIKeySIXXOUCHDHNAFA-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': 'thio_urea_N(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea
CID 2444352
3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787213
1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea
CID 17369190
1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea
CID 115570972
N-[(4-chlorophenyl)methyl]-3-(furan-2-yl)-N-methylpropanamide
CID 78768756
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938023
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(furan-2-ylmethyl)acetamide
CID 2222335
3-(furan-2-ylmethyl)-1,1-dipropylthiourea
CID 19653033
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292900
1,3-dibenzyl-1-methylthiourea
CID 3811555
2-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]-methylamino]-N-(furan-2-ylmethyl)benzamide
CID 55410554
1-(4-chloroanilino)-3-(furan-2-ylmethyl)thiourea
CID 8656042

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea (CID 8786011) is 1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea is CN(Cc1ccc(Cl)cc1)C(=S)NCc1ccco1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea?
The InChIKey is SIXXOUCHDHNAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c1-17(10-11-4-6-12(15)7-5-11)14(19)16-9-13-3-2-8-18-13/h2-8H,9-10H2,1H3,(H,16,19).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea?
1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1-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]-3-(furan-2-ylmethyl)-1-methylthiourea is sourced from PubChem (CID 8786011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).