1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea

C13H13ClN2OS — CID 2826690

IUPAC1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCc1ccco1
InChIInChI=1S/C13H13ClN2OS/c1-9-11(14)5-2-6-12(9)16-13(18)15-8-10-4-3-7-17-10/h2-7H,8H2,1H3,(H2,15,16,18)
InChIKeySWUHKONRCGAIOS-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.73
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea

1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea (PubChem CID 2826690) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea
PubChem CID2826690
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)NCc1ccco1
InChIInChI=1S/C13H13ClN2OS/c1-9-11(14)5-2-6-12(9)16-13(18)15-8-10-4-3-7-17-10/h2-7H,8H2,1H3,(H2,15,16,18)
InChIKeySWUHKONRCGAIOS-UHFFFAOYSA-N
XLogP3.73
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.73
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-(2-chloro-6-methylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 3275137
1-N'-(3-chloro-2-methylphenyl)-1-N-(furan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108974651
2-(3-chloro-2-methylanilino)-N-(furan-2-ylmethyl)acetamide
CID 31666412
1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 3857332
N-(3-chloro-2-methylphenyl)-2-(furan-2-yl)acetamide
CID 110690693
1-(3-chloro-2-methylphenyl)-3-[(3-iodophenyl)methyl]thiourea
CID 4503880
N'-(3-chloro-2-methylphenyl)-N-(furan-2-ylmethyl)ethane-1,2-diamine
CID 54807793
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-(furan-2-ylmethyl)-3-(2-propoxyphenyl)thiourea
CID 8683725
2-[(3-chloro-2-methylphenyl)carbamothioylamino]acetamide
CID 54277983
1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
CID 8668575
1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea
CID 163670813

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea (CID 2826690) is 1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea is Cc1c(Cl)cccc1NC(=S)NCc1ccco1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea?
The InChIKey is SWUHKONRCGAIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c1-9-11(14)5-2-6-12(9)16-13(18)15-8-10-4-3-7-17-10/h2-7H,8H2,1H3,(H2,15,16,18).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea?
1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea has a molecular weight of 280.78 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 2826690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).