1-[(1-benzyl-2,3-dimethylindole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea

C24H24N4O2S — CID 2207028

IUPAC1-[(1-benzyl-2,3-dimethylindole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NNC(=S)NCc3ccco3)cc12
InChIInChI=1S/C24H24N4O2S/c1-16-17(2)28(15-18-7-4-3-5-8-18)22-11-10-19(13-21(16)22)23(29)26-27-24(31)25-14-20-9-6-12-30-20/h3-13H,14-15H2,1-2H3,(H,26,29)(H2,25,27,31)
InChIKeyZAHKNVNXDVKCJR-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.21
Rot. Bonds5

About 1-[(1-benzyl-2,3-dimethylindole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea

1-[(1-benzyl-2,3-dimethylindole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea (PubChem CID 2207028) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 1-[(1-benzyl-2,3-dimethylindole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(1-benzyl-2,3-dimethylindole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
PubChem CID2207028
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name1-[(1-benzyl-2,3-dimethylindole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
SMILESCc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NNC(=S)NCc3ccco3)cc12
InChIInChI=1S/C24H24N4O2S/c1-16-17(2)28(15-18-7-4-3-5-8-18)22-11-10-19(13-21(16)22)23(29)26-27-24(31)25-14-20-9-6-12-30-20/h3-13H,14-15H2,1-2H3,(H,26,29)(H2,25,27,31)
InChIKeyZAHKNVNXDVKCJR-UHFFFAOYSA-N
XLogP4.21
TPSA71.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N,1-dibenzyl-2,3-dimethylindole-5-carboxamide
CID 20940123
1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide
CID 20940136
1-benzyl-2,3-dimethyl-N-(4-phenylbutan-2-yl)indole-5-carboxamide
CID 20940145
[4-(1-benzyl-2,3-dimethylindole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074923
1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea
CID 8728966
1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 972013
5-benzyl-N-(furan-2-ylmethyl)-4-oxopyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 23770832
(1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone
CID 1040631
N-[(3-chlorophenyl)methyl]-2,3-dimethyl-1-[(3-methylphenyl)methyl]indole-5-carboxamide
CID 20888437
1-benzyl-2,3-dimethyl-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]indole-5-carboxamide
CID 29096679
1-benzyl-N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dimethylindole-5-carboxamide
CID 6875064
2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide;ethane
CID 144948514

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-2,3-dimethylindole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(1-benzyl-2,3-dimethylindole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea (CID 2207028) is 1-[(1-benzyl-2,3-dimethylindole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(1-benzyl-2,3-dimethylindole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(1-benzyl-2,3-dimethylindole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea is Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)NNC(=S)NCc3ccco3)cc12.
What is the InChIKey of 1-[(1-benzyl-2,3-dimethylindole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is ZAHKNVNXDVKCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-16-17(2)28(15-18-7-4-3-5-8-18)22-11-10-19(13-21(16)22)23(29)26-27-24(31)25-14-20-9-6-12-30-20/h3-13H,14-15H2,1-2H3,(H,26,29)(H2,25,27,31).
What are the key properties of 1-[(1-benzyl-2,3-dimethylindole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
1-[(1-benzyl-2,3-dimethylindole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 432.55 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-2,3-dimethylindole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 2207028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).