3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea

C21H27N3S — CID 8561944

IUPAC3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
SMILESCc1ccc(NC(=S)N(C)Cc2ccccc2N2CCCC2)cc1C
InChIInChI=1S/C21H27N3S/c1-16-10-11-19(14-17(16)2)22-21(25)23(3)15-18-8-4-5-9-20(18)24-12-6-7-13-24/h4-5,8-11,14H,6-7,12-13,15H2,1-3H3,(H,22,25)
InChIKeyMTMBNCYQKFMCBN-UHFFFAOYSA-N
MW353.54 g/mol
LogP4.73
Rot. Bonds4

About 3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea

3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea (PubChem CID 8561944) has the molecular formula C21H27N3S and a molecular weight of 353.54 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
PubChem CID8561944
Molecular FormulaC21H27N3S
Molecular Weight353.54 g/mol
Exact Mass353.19
IUPAC Name3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
SMILESCc1ccc(NC(=S)N(C)Cc2ccccc2N2CCCC2)cc1C
InChIInChI=1S/C21H27N3S/c1-16-10-11-19(14-17(16)2)22-21(25)23(3)15-18-8-4-5-9-20(18)24-12-6-7-13-24/h4-5,8-11,14H,6-7,12-13,15H2,1-3H3,(H,22,25)
InChIKeyMTMBNCYQKFMCBN-UHFFFAOYSA-N
XLogP4.73
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 54.73
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

1,3-dimethyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 8561901
N,3,4-trimethyl-N-[(2-piperidin-1-ylphenyl)methyl]benzamide
CID 22109708
3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 8561913
3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
CID 8681298
3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8682917
3-(3-methoxyphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
CID 51328293
1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 55696576
ethyl N-[3-[methyl-[(2-piperidin-1-ylphenyl)methyl]carbamoyl]phenyl]carbamate
CID 24551621
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 7945022
3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea
CID 9235525
N-methyl-3-(propan-2-ylcarbamoylamino)-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 47051980
4-(methanesulfonamido)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35437808

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea (CID 8561944) is 3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea is Cc1ccc(NC(=S)N(C)Cc2ccccc2N2CCCC2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea?
The InChIKey is MTMBNCYQKFMCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3S/c1-16-10-11-19(14-17(16)2)22-21(25)23(3)15-18-8-4-5-9-20(18)24-12-6-7-13-24/h4-5,8-11,14H,6-7,12-13,15H2,1-3H3,(H,22,25).
What are the key properties of 3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea?
3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea has a molecular weight of 353.54 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea is sourced from PubChem (CID 8561944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).