(2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide

C29H29F6N3OS — CID 135024080

IUPAC(2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H29F6N3OS/c1-27(2,3)24(25(39)38(17-19-10-6-4-7-11-19)18-20-12-8-5-9-13-20)37-26(40)36-23-15-21(28(30,31)32)14-22(16-23)29(33,34)35/h4-16,24H,17-18H2,1-3H3,(H2,36,37,40)/t24-/m1/s1
InChIKeySCFOLJRRPNUACK-XMMPIXPASA-N
MW581.63 g/mol
LogP7.65
Rot. Bonds7

About (2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide

(2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide (PubChem CID 135024080) has the molecular formula C29H29F6N3OS and a molecular weight of 581.63 g/mol. Its IUPAC name is (2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide
PubChem CID135024080
Molecular FormulaC29H29F6N3OS
Molecular Weight581.63 g/mol
Exact Mass581.19
IUPAC Name(2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H29F6N3OS/c1-27(2,3)24(25(39)38(17-19-10-6-4-7-11-19)18-20-12-8-5-9-13-20)37-26(40)36-23-15-21(28(30,31)32)14-22(16-23)29(33,34)35/h4-16,24H,17-18H2,1-3H3,(H2,36,37,40)/t24-/m1/s1
InChIKeySCFOLJRRPNUACK-XMMPIXPASA-N
XLogP7.65
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.63
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide (CID 135024080) is (2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide is CC(C)(C)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide?
The InChIKey is SCFOLJRRPNUACK-XMMPIXPASA-N. The full InChI is InChI=1S/C29H29F6N3OS/c1-27(2,3)24(25(39)38(17-19-10-6-4-7-11-19)18-20-12-8-5-9-13-20)37-26(40)36-23-15-21(28(30,31)32)14-22(16-23)29(33,34)35/h4-16,24H,17-18H2,1-3H3,(H2,36,37,40)/t24-/m1/s1.
What are the key properties of (2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide?
(2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide has a molecular weight of 581.63 g/mol, XLogP of 7.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide is sourced from PubChem (CID 135024080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).