4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanethioamide

C21H29N3S — CID 3041265

IUPAC4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanethioamide
SMILESCC(C)N(CCC(C(N)=S)(c1ccccc1)c1ccccn1)C(C)C
InChIInChI=1S/C21H29N3S/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)
InChIKeyKOOWBYWNRPTUJM-UHFFFAOYSA-N
MW355.55 g/mol
LogP4.16
Rot. Bonds8

About 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanethioamide

4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanethioamide (PubChem CID 3041265) has the molecular formula C21H29N3S and a molecular weight of 355.55 g/mol. Its IUPAC name is 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanethioamide.

Molecular Properties

Compound Name4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanethioamide
PubChem CID3041265
Molecular FormulaC21H29N3S
Molecular Weight355.55 g/mol
Exact Mass355.21
IUPAC Name4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanethioamide
SMILESCC(C)N(CCC(C(N)=S)(c1ccccc1)c1ccccn1)C(C)C
InChIInChI=1S/C21H29N3S/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)
InChIKeyKOOWBYWNRPTUJM-UHFFFAOYSA-N
XLogP4.16
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanethioamide?
The IUPAC name of 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanethioamide (CID 3041265) is 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanethioamide.
What is the SMILES notation for 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanethioamide?
The canonical SMILES for 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanethioamide is CC(C)N(CCC(C(N)=S)(c1ccccc1)c1ccccn1)C(C)C.
What is the InChIKey of 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanethioamide?
The InChIKey is KOOWBYWNRPTUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3S/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25).
What are the key properties of 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanethioamide?
4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanethioamide has a molecular weight of 355.55 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanethioamide is sourced from PubChem (CID 3041265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).