3-[1-(oxan-4-yl)-6-[(1H-pyrazol-5-ylamino)methyl]indol-3-yl]benzenecarbothioamide

C24H25N5OS — CID 138630387

IUPAC3-[1-(oxan-4-yl)-6-[(1H-pyrazol-5-ylamino)methyl]indol-3-yl]benzenecarbothioamide
SMILESNC(=S)c1cccc(-c2cn(C3CCOCC3)c3cc(CNc4ccn[nH]4)ccc23)c1
InChIInChI=1S/C24H25N5OS/c25-24(31)18-3-1-2-17(13-18)21-15-29(19-7-10-30-11-8-19)22-12-16(4-5-20(21)22)14-26-23-6-9-27-28-23/h1-6,9,12-13,15,19H,7-8,10-11,14H2,(H2,25,31)(H2,26,27,28)
InChIKeyHHPGVNRWXBRSAN-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.63
Rot. Bonds6

About 3-[1-(oxan-4-yl)-6-[(1H-pyrazol-5-ylamino)methyl]indol-3-yl]benzenecarbothioamide

3-[1-(oxan-4-yl)-6-[(1H-pyrazol-5-ylamino)methyl]indol-3-yl]benzenecarbothioamide (PubChem CID 138630387) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 3-[1-(oxan-4-yl)-6-[(1H-pyrazol-5-ylamino)methyl]indol-3-yl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[1-(oxan-4-yl)-6-[(1H-pyrazol-5-ylamino)methyl]indol-3-yl]benzenecarbothioamide
PubChem CID138630387
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name3-[1-(oxan-4-yl)-6-[(1H-pyrazol-5-ylamino)methyl]indol-3-yl]benzenecarbothioamide
SMILESNC(=S)c1cccc(-c2cn(C3CCOCC3)c3cc(CNc4ccn[nH]4)ccc23)c1
InChIInChI=1S/C24H25N5OS/c25-24(31)18-3-1-2-17(13-18)21-15-29(19-7-10-30-11-8-19)22-12-16(4-5-20(21)22)14-26-23-6-9-27-28-23/h1-6,9,12-13,15,19H,7-8,10-11,14H2,(H2,25,31)(H2,26,27,28)
InChIKeyHHPGVNRWXBRSAN-UHFFFAOYSA-N
XLogP4.63
TPSA80.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(oxan-4-yl)-6-[(1H-pyrazol-5-ylamino)methyl]indol-3-yl]benzenecarbothioamide?
The IUPAC name of 3-[1-(oxan-4-yl)-6-[(1H-pyrazol-5-ylamino)methyl]indol-3-yl]benzenecarbothioamide (CID 138630387) is 3-[1-(oxan-4-yl)-6-[(1H-pyrazol-5-ylamino)methyl]indol-3-yl]benzenecarbothioamide.
What is the SMILES notation for 3-[1-(oxan-4-yl)-6-[(1H-pyrazol-5-ylamino)methyl]indol-3-yl]benzenecarbothioamide?
The canonical SMILES for 3-[1-(oxan-4-yl)-6-[(1H-pyrazol-5-ylamino)methyl]indol-3-yl]benzenecarbothioamide is NC(=S)c1cccc(-c2cn(C3CCOCC3)c3cc(CNc4ccn[nH]4)ccc23)c1.
What is the InChIKey of 3-[1-(oxan-4-yl)-6-[(1H-pyrazol-5-ylamino)methyl]indol-3-yl]benzenecarbothioamide?
The InChIKey is HHPGVNRWXBRSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c25-24(31)18-3-1-2-17(13-18)21-15-29(19-7-10-30-11-8-19)22-12-16(4-5-20(21)22)14-26-23-6-9-27-28-23/h1-6,9,12-13,15,19H,7-8,10-11,14H2,(H2,25,31)(H2,26,27,28).
What are the key properties of 3-[1-(oxan-4-yl)-6-[(1H-pyrazol-5-ylamino)methyl]indol-3-yl]benzenecarbothioamide?
3-[1-(oxan-4-yl)-6-[(1H-pyrazol-5-ylamino)methyl]indol-3-yl]benzenecarbothioamide has a molecular weight of 431.57 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(oxan-4-yl)-6-[(1H-pyrazol-5-ylamino)methyl]indol-3-yl]benzenecarbothioamide is sourced from PubChem (CID 138630387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).