N-[3-[1-(carbamothioylamino)propoxy]-4-chloro-1-oxoisochromen-7-yl]benzamide

C20H18ClN3O4S — CID 87908340

IUPACN-[3-[1-(carbamothioylamino)propoxy]-4-chloro-1-oxoisochromen-7-yl]benzamide
SMILESCCC(NC(N)=S)Oc1oc(=O)c2cc(NC(=O)c3ccccc3)ccc2c1Cl
InChIInChI=1S/C20H18ClN3O4S/c1-2-15(24-20(22)29)27-19-16(21)13-9-8-12(10-14(13)18(26)28-19)23-17(25)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H,23,25)(H3,22,24,29)
InChIKeyHDXPGCRMWFTOHA-UHFFFAOYSA-N
MW431.90 g/mol
LogP3.65
Rot. Bonds6

About N-[3-[1-(carbamothioylamino)propoxy]-4-chloro-1-oxoisochromen-7-yl]benzamide

N-[3-[1-(carbamothioylamino)propoxy]-4-chloro-1-oxoisochromen-7-yl]benzamide (PubChem CID 87908340) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is N-[3-[1-(carbamothioylamino)propoxy]-4-chloro-1-oxoisochromen-7-yl]benzamide.

Molecular Properties

Compound NameN-[3-[1-(carbamothioylamino)propoxy]-4-chloro-1-oxoisochromen-7-yl]benzamide
PubChem CID87908340
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC NameN-[3-[1-(carbamothioylamino)propoxy]-4-chloro-1-oxoisochromen-7-yl]benzamide
SMILESCCC(NC(N)=S)Oc1oc(=O)c2cc(NC(=O)c3ccccc3)ccc2c1Cl
InChIInChI=1S/C20H18ClN3O4S/c1-2-15(24-20(22)29)27-19-16(21)13-9-8-12(10-14(13)18(26)28-19)23-17(25)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H,23,25)(H3,22,24,29)
InChIKeyHDXPGCRMWFTOHA-UHFFFAOYSA-N
XLogP3.65
TPSA106.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(carbamothioylamino)propoxy]-4-chloro-1-oxoisochromen-7-yl]benzamide?
The IUPAC name of N-[3-[1-(carbamothioylamino)propoxy]-4-chloro-1-oxoisochromen-7-yl]benzamide (CID 87908340) is N-[3-[1-(carbamothioylamino)propoxy]-4-chloro-1-oxoisochromen-7-yl]benzamide.
What is the SMILES notation for N-[3-[1-(carbamothioylamino)propoxy]-4-chloro-1-oxoisochromen-7-yl]benzamide?
The canonical SMILES for N-[3-[1-(carbamothioylamino)propoxy]-4-chloro-1-oxoisochromen-7-yl]benzamide is CCC(NC(N)=S)Oc1oc(=O)c2cc(NC(=O)c3ccccc3)ccc2c1Cl.
What is the InChIKey of N-[3-[1-(carbamothioylamino)propoxy]-4-chloro-1-oxoisochromen-7-yl]benzamide?
The InChIKey is HDXPGCRMWFTOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-2-15(24-20(22)29)27-19-16(21)13-9-8-12(10-14(13)18(26)28-19)23-17(25)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H,23,25)(H3,22,24,29).
What are the key properties of N-[3-[1-(carbamothioylamino)propoxy]-4-chloro-1-oxoisochromen-7-yl]benzamide?
N-[3-[1-(carbamothioylamino)propoxy]-4-chloro-1-oxoisochromen-7-yl]benzamide has a molecular weight of 431.90 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(carbamothioylamino)propoxy]-4-chloro-1-oxoisochromen-7-yl]benzamide is sourced from PubChem (CID 87908340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).