3-(3-methoxypropyl)-1-methyl-1-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]thiourea

C16H24N4O4S2 — CID 9365663

IUPAC3-(3-methoxypropyl)-1-methyl-1-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]thiourea
SMILESCOCCCNC(=S)N(C)NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O
InChIInChI=1S/C16H24N4O4S2/c1-19(16(25)17-8-4-10-24-2)18-15(21)13-5-6-14-12(11-13)7-9-20(14)26(3,22)23/h5-6,11H,4,7-10H2,1-3H3,(H,17,25)(H,18,21)
InChIKeyLZOIKFFCXHXFNE-UHFFFAOYSA-N
MW400.53 g/mol
LogP0.50
Rot. Bonds6

About 3-(3-methoxypropyl)-1-methyl-1-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]thiourea

3-(3-methoxypropyl)-1-methyl-1-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]thiourea (PubChem CID 9365663) has the molecular formula C16H24N4O4S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-1-methyl-1-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]thiourea.

Molecular Properties

Compound Name3-(3-methoxypropyl)-1-methyl-1-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]thiourea
PubChem CID9365663
Molecular FormulaC16H24N4O4S2
Molecular Weight400.53 g/mol
Exact Mass400.12
IUPAC Name3-(3-methoxypropyl)-1-methyl-1-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]thiourea
SMILESCOCCCNC(=S)N(C)NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O
InChIInChI=1S/C16H24N4O4S2/c1-19(16(25)17-8-4-10-24-2)18-15(21)13-5-6-14-12(11-13)7-9-20(14)26(3,22)23/h5-6,11H,4,7-10H2,1-3H3,(H,17,25)(H,18,21)
InChIKeyLZOIKFFCXHXFNE-UHFFFAOYSA-N
XLogP0.50
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(2-methoxyethoxy)propyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 55407812
N-(3-aminopropyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide;hydrochloride
CID 119406138
1-methylsulfonyl-N-(3-phenylmethoxypropyl)-2,3-dihydroindole-5-carboxamide
CID 41365829
N-[(2S)-1-methoxypropan-2-yl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 40640781
N-[2-(4-methylphenoxy)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9425229
N-(3-cyclopentylpropyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 38857095
N-[2-(2-methylpropanoylamino)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 43012689
1-methylsulfonyl-N-(2-phenylsulfanylethyl)-2,3-dihydroindole-5-carboxamide
CID 26444808
1-methylsulfonyl-N-(4-morpholin-4-ylbutyl)-2,3-dihydroindole-5-carboxamide
CID 55742076
N-(2-methoxyethyl)-N-(2-methylpropyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 32953929
N'-ethyl-N'-(4-methylphenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide
CID 9183075
1-methylsulfonyl-N-(3-propan-2-yloxypropyl)-2,3-dihydroindole-6-carboxamide
CID 53160481

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-1-methyl-1-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]thiourea?
The IUPAC name of 3-(3-methoxypropyl)-1-methyl-1-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]thiourea (CID 9365663) is 3-(3-methoxypropyl)-1-methyl-1-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]thiourea.
What is the SMILES notation for 3-(3-methoxypropyl)-1-methyl-1-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]thiourea?
The canonical SMILES for 3-(3-methoxypropyl)-1-methyl-1-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]thiourea is COCCCNC(=S)N(C)NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O.
What is the InChIKey of 3-(3-methoxypropyl)-1-methyl-1-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]thiourea?
The InChIKey is LZOIKFFCXHXFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4S2/c1-19(16(25)17-8-4-10-24-2)18-15(21)13-5-6-14-12(11-13)7-9-20(14)26(3,22)23/h5-6,11H,4,7-10H2,1-3H3,(H,17,25)(H,18,21).
What are the key properties of 3-(3-methoxypropyl)-1-methyl-1-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]thiourea?
3-(3-methoxypropyl)-1-methyl-1-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]thiourea has a molecular weight of 400.53 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-1-methyl-1-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]thiourea is sourced from PubChem (CID 9365663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).