4-cyclopropylbenzamide;formaldehyde;methanethiol;5-methyl-2,3-dihydro-1H-indene

C23H31NO3S — CID 155718338

IUPAC4-cyclopropylbenzamide;formaldehyde;methanethiol;5-methyl-2,3-dihydro-1H-indene
SMILESC=O.C=O.CS.Cc1ccc2c(c1)CCC2.NC(=O)c1ccc(C2CC2)cc1
InChIInChI=1S/C10H11NO.C10H12.2CH2O.CH4S/c11-10(12)9-5-3-8(4-6-9)7-1-2-7;1-8-5-6-9-3-2-4-10(9)7-8;3*1-2/h3-7H,1-2H2,(H2,11,12);5-7H,2-4H2,1H3;2*1H2;2H,1H3
InChIKeyMOQRCKFXZUAAQH-UHFFFAOYSA-N
MW401.57 g/mol
LogP4.32
Rot. Bonds2

About 4-cyclopropylbenzamide;formaldehyde;methanethiol;5-methyl-2,3-dihydro-1H-indene

4-cyclopropylbenzamide;formaldehyde;methanethiol;5-methyl-2,3-dihydro-1H-indene (PubChem CID 155718338) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is 4-cyclopropylbenzamide;formaldehyde;methanethiol;5-methyl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name4-cyclopropylbenzamide;formaldehyde;methanethiol;5-methyl-2,3-dihydro-1H-indene
PubChem CID155718338
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Name4-cyclopropylbenzamide;formaldehyde;methanethiol;5-methyl-2,3-dihydro-1H-indene
SMILESC=O.C=O.CS.Cc1ccc2c(c1)CCC2.NC(=O)c1ccc(C2CC2)cc1
InChIInChI=1S/C10H11NO.C10H12.2CH2O.CH4S/c11-10(12)9-5-3-8(4-6-9)7-1-2-7;1-8-5-6-9-3-2-4-10(9)7-8;3*1-2/h3-7H,1-2H2,(H2,11,12);5-7H,2-4H2,1H3;2*1H2;2H,1H3
InChIKeyMOQRCKFXZUAAQH-UHFFFAOYSA-N
XLogP4.32
TPSA77.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropylbenzamide;formaldehyde;methanethiol;5-methyl-2,3-dihydro-1H-indene?
The IUPAC name of 4-cyclopropylbenzamide;formaldehyde;methanethiol;5-methyl-2,3-dihydro-1H-indene (CID 155718338) is 4-cyclopropylbenzamide;formaldehyde;methanethiol;5-methyl-2,3-dihydro-1H-indene.
What is the SMILES notation for 4-cyclopropylbenzamide;formaldehyde;methanethiol;5-methyl-2,3-dihydro-1H-indene?
The canonical SMILES for 4-cyclopropylbenzamide;formaldehyde;methanethiol;5-methyl-2,3-dihydro-1H-indene is C=O.C=O.CS.Cc1ccc2c(c1)CCC2.NC(=O)c1ccc(C2CC2)cc1.
What is the InChIKey of 4-cyclopropylbenzamide;formaldehyde;methanethiol;5-methyl-2,3-dihydro-1H-indene?
The InChIKey is MOQRCKFXZUAAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C10H12.2CH2O.CH4S/c11-10(12)9-5-3-8(4-6-9)7-1-2-7;1-8-5-6-9-3-2-4-10(9)7-8;3*1-2/h3-7H,1-2H2,(H2,11,12);5-7H,2-4H2,1H3;2*1H2;2H,1H3.
What are the key properties of 4-cyclopropylbenzamide;formaldehyde;methanethiol;5-methyl-2,3-dihydro-1H-indene?
4-cyclopropylbenzamide;formaldehyde;methanethiol;5-methyl-2,3-dihydro-1H-indene has a molecular weight of 401.57 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropylbenzamide;formaldehyde;methanethiol;5-methyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 155718338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).