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

C14H21N3S — CID 8561901

IUPAC1,3-dimethyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
SMILESCNC(=S)N(C)Cc1ccccc1N1CCCC1
InChIInChI=1S/C14H21N3S/c1-15-14(18)16(2)11-12-7-3-4-8-13(12)17-9-5-6-10-17/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,15,18)
InChIKeyVYEPATPNKWJKJG-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.22
Rot. Bonds3

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

1,3-dimethyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea (PubChem CID 8561901) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 1,3-dimethyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1,3-dimethyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
PubChem CID8561901
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name1,3-dimethyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
SMILESCNC(=S)N(C)Cc1ccccc1N1CCCC1
InChIInChI=1S/C14H21N3S/c1-15-14(18)16(2)11-12-7-3-4-8-13(12)17-9-5-6-10-17/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,15,18)
InChIKeyVYEPATPNKWJKJG-UHFFFAOYSA-N
XLogP2.22
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.22
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

3-benzyl-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 8561913
3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 8561944
1-hydroxy-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclopentane-1-carboxamide
CID 110907044
2,6-difluoro-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 86909479
cis-(1R,3S)-3-amino-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide
CID 124685790
4-[[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025212
N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-carboxamide
CID 75484966
3-(2-bromophenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 52669946
1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 55696576
3-(1-cyclopropylpiperidin-4-yl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]urea
CID 87003169
2-chloro-N-[1-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]benzamide
CID 51233297
4-(methanesulfonamido)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35437808

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea?
The IUPAC name of 1,3-dimethyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea (CID 8561901) is 1,3-dimethyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea.
What is the SMILES notation for 1,3-dimethyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea?
The canonical SMILES for 1,3-dimethyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea is CNC(=S)N(C)Cc1ccccc1N1CCCC1.
What is the InChIKey of 1,3-dimethyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea?
The InChIKey is VYEPATPNKWJKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-15-14(18)16(2)11-12-7-3-4-8-13(12)17-9-5-6-10-17/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,15,18).
What are the key properties of 1,3-dimethyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea?
1,3-dimethyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea has a molecular weight of 263.41 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea is sourced from PubChem (CID 8561901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).