1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea

C19H27N5S — CID 4688008

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(CCCn1ccnc1)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C19H27N5S/c1-4-10-21-19(25)24(13-5-12-23-14-11-20-16-23)15-17-6-8-18(9-7-17)22(2)3/h4,6-9,11,14,16H,1,5,10,12-13,15H2,2-3H3,(H,21,25)
InChIKeyRIDINMXBBYGGKR-UHFFFAOYSA-N
MW357.53 g/mol
LogP2.90
Rot. Bonds9

About 1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea

1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea (PubChem CID 4688008) has the molecular formula C19H27N5S and a molecular weight of 357.53 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea
PubChem CID4688008
Molecular FormulaC19H27N5S
Molecular Weight357.53 g/mol
Exact Mass357.20
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(CCCn1ccnc1)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C19H27N5S/c1-4-10-21-19(25)24(13-5-12-23-14-11-20-16-23)15-17-6-8-18(9-7-17)22(2)3/h4,6-9,11,14,16H,1,5,10,12-13,15H2,2-3H3,(H,21,25)
InChIKeyRIDINMXBBYGGKR-UHFFFAOYSA-N
XLogP2.90
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.53
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea
CID 4987819
3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)thiourea
CID 5105028
3-(2,4-difluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)urea
CID 42706560
3-(3,5-dimethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 3392125
3-(3-chloro-2-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4083329
1-[(2-chlorophenyl)methyl]-3-heptyl-1-(3-imidazol-1-ylpropyl)thiourea
CID 4319131
3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea
CID 5112135
1-[(4-ethoxyphenyl)methyl]-1-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)urea
CID 47023595
3-ethyl-1-(3-imidazol-1-ylpropyl)-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42699795
4-chloro-N-(3-imidazol-1-ylpropyl)-1-methyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 74250549
N-(3-imidazol-1-ylpropyl)-N-(pyridin-4-ylmethyl)-2H-triazole-4-carboxamide
CID 56918772
1-(3-imidazol-1-ylpropyl)-1-[(4-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 42699785

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea (CID 4688008) is 1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea is C=CCNC(=S)N(CCCn1ccnc1)Cc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea?
The InChIKey is RIDINMXBBYGGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5S/c1-4-10-21-19(25)24(13-5-12-23-14-11-20-16-23)15-17-6-8-18(9-7-17)22(2)3/h4,6-9,11,14,16H,1,5,10,12-13,15H2,2-3H3,(H,21,25).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea?
1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea has a molecular weight of 357.53 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-prop-2-enylthiourea is sourced from PubChem (CID 4688008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).