1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea

C21H31N5OS — CID 4987819

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCN(C)c1ccc(CN(CCCn2ccnc2)C(=S)NCC2CCCO2)cc1
InChIInChI=1S/C21H31N5OS/c1-24(2)19-8-6-18(7-9-19)16-26(12-4-11-25-13-10-22-17-25)21(28)23-15-20-5-3-14-27-20/h6-10,13,17,20H,3-5,11-12,14-16H2,1-2H3,(H,23,28)
InChIKeyWBOYWOPWLCDOOQ-UHFFFAOYSA-N
MW401.58 g/mol
LogP2.89
Rot. Bonds9

About 1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea

1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 4987819) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID4987819
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCN(C)c1ccc(CN(CCCn2ccnc2)C(=S)NCC2CCCO2)cc1
InChIInChI=1S/C21H31N5OS/c1-24(2)19-8-6-18(7-9-19)16-26(12-4-11-25-13-10-22-17-25)21(28)23-15-20-5-3-14-27-20/h6-10,13,17,20H,3-5,11-12,14-16H2,1-2H3,(H,23,28)
InChIKeyWBOYWOPWLCDOOQ-UHFFFAOYSA-N
XLogP2.89
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea
CID 4688008
1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40572590
1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 841681
1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(2-phenylethyl)thiourea
CID 7027975
3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea
CID 5105028
1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 19456198
4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide
CID 2983117
4-(imidazol-1-ylmethyl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93491347
1-[(4-chlorophenyl)methyl]-1-methyl-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8786019
1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7961796
3-(2,4-difluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)urea
CID 42706560
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138202

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea (CID 4987819) is 1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea is CN(C)c1ccc(CN(CCCn2ccnc2)C(=S)NCC2CCCO2)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is WBOYWOPWLCDOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-24(2)19-8-6-18(7-9-19)16-26(12-4-11-25-13-10-22-17-25)21(28)23-15-20-5-3-14-27-20/h6-10,13,17,20H,3-5,11-12,14-16H2,1-2H3,(H,23,28).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea?
1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 401.58 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4987819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).