1-[(1,2-dimethylindol-5-yl)methyl]-3-(4-nitrophenyl)thiourea

C18H18N4O2S — CID 3261014

IUPAC1-[(1,2-dimethylindol-5-yl)methyl]-3-(4-nitrophenyl)thiourea
SMILESCc1cc2cc(CNC(=S)Nc3ccc([N+](=O)[O-])cc3)ccc2n1C
InChIInChI=1S/C18H18N4O2S/c1-12-9-14-10-13(3-8-17(14)21(12)2)11-19-18(25)20-15-4-6-16(7-5-15)22(23)24/h3-10H,11H2,1-2H3,(H2,19,20,25)
InChIKeyZEXRBTWEHMZYJO-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.88
Rot. Bonds4

About 1-[(1,2-dimethylindol-5-yl)methyl]-3-(4-nitrophenyl)thiourea

1-[(1,2-dimethylindol-5-yl)methyl]-3-(4-nitrophenyl)thiourea (PubChem CID 3261014) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-[(1,2-dimethylindol-5-yl)methyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(1,2-dimethylindol-5-yl)methyl]-3-(4-nitrophenyl)thiourea
PubChem CID3261014
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name1-[(1,2-dimethylindol-5-yl)methyl]-3-(4-nitrophenyl)thiourea
SMILESCc1cc2cc(CNC(=S)Nc3ccc([N+](=O)[O-])cc3)ccc2n1C
InChIInChI=1S/C18H18N4O2S/c1-12-9-14-10-13(3-8-17(14)21(12)2)11-19-18(25)20-15-4-6-16(7-5-15)22(23)24/h3-10H,11H2,1-2H3,(H2,19,20,25)
InChIKeyZEXRBTWEHMZYJO-UHFFFAOYSA-N
XLogP3.88
TPSA72.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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

1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 19326850
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
N-[4-[(1,2-dimethylindol-5-yl)methylsulfamoyl]phenyl]acetamide
CID 4299391
(2R)-2-chloro-N-[(1,2-dimethylindol-5-yl)methyl]propanamide
CID 7141272
N-[(1,2-dimethylindol-5-yl)methyl]-2-(4-fluorophenyl)acetamide
CID 5175509
1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea
CID 8624584
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075850
1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea
CID 167472805
1-[3-(3-methylpyrazol-1-yl)propyl]-3-(4-nitrophenyl)thiourea
CID 19334365
1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea
CID 8620175
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599

Frequently Asked Questions

What is the IUPAC name of 1-[(1,2-dimethylindol-5-yl)methyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[(1,2-dimethylindol-5-yl)methyl]-3-(4-nitrophenyl)thiourea (CID 3261014) is 1-[(1,2-dimethylindol-5-yl)methyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(1,2-dimethylindol-5-yl)methyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[(1,2-dimethylindol-5-yl)methyl]-3-(4-nitrophenyl)thiourea is Cc1cc2cc(CNC(=S)Nc3ccc([N+](=O)[O-])cc3)ccc2n1C.
What is the InChIKey of 1-[(1,2-dimethylindol-5-yl)methyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is ZEXRBTWEHMZYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-12-9-14-10-13(3-8-17(14)21(12)2)11-19-18(25)20-15-4-6-16(7-5-15)22(23)24/h3-10H,11H2,1-2H3,(H2,19,20,25).
What are the key properties of 1-[(1,2-dimethylindol-5-yl)methyl]-3-(4-nitrophenyl)thiourea?
1-[(1,2-dimethylindol-5-yl)methyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 354.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,2-dimethylindol-5-yl)methyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 3261014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).