N,2,2-trimethyl-3-(2-methylpropylcarbamothioylamino)propanamide

C11H23N3OS — CID 103822773

IUPACN,2,2-trimethyl-3-(2-methylpropylcarbamothioylamino)propanamide
SMILESCNC(=O)C(C)(C)CNC(=S)NCC(C)C
InChIInChI=1S/C11H23N3OS/c1-8(2)6-13-10(16)14-7-11(3,4)9(15)12-5/h8H,6-7H2,1-5H3,(H,12,15)(H2,13,14,16)
InChIKeyFMWYLVLCPYIDNA-UHFFFAOYSA-N
MW245.39 g/mol
LogP0.88
Rot. Bonds5

About N,2,2-trimethyl-3-(2-methylpropylcarbamothioylamino)propanamide

N,2,2-trimethyl-3-(2-methylpropylcarbamothioylamino)propanamide (PubChem CID 103822773) has the molecular formula C11H23N3OS and a molecular weight of 245.39 g/mol. Its IUPAC name is N,2,2-trimethyl-3-(2-methylpropylcarbamothioylamino)propanamide.

Molecular Properties

Compound NameN,2,2-trimethyl-3-(2-methylpropylcarbamothioylamino)propanamide
PubChem CID103822773
Molecular FormulaC11H23N3OS
Molecular Weight245.39 g/mol
Exact Mass245.16
IUPAC NameN,2,2-trimethyl-3-(2-methylpropylcarbamothioylamino)propanamide
SMILESCNC(=O)C(C)(C)CNC(=S)NCC(C)C
InChIInChI=1S/C11H23N3OS/c1-8(2)6-13-10(16)14-7-11(3,4)9(15)12-5/h8H,6-7H2,1-5H3,(H,12,15)(H2,13,14,16)
InChIKeyFMWYLVLCPYIDNA-UHFFFAOYSA-N
XLogP0.88
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 50.88
H-Bond Donors ≤ 53
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 N,2,2-trimethyl-3-(2-methylpropylcarbamothioylamino)propanamide?
The IUPAC name of N,2,2-trimethyl-3-(2-methylpropylcarbamothioylamino)propanamide (CID 103822773) is N,2,2-trimethyl-3-(2-methylpropylcarbamothioylamino)propanamide.
What is the SMILES notation for N,2,2-trimethyl-3-(2-methylpropylcarbamothioylamino)propanamide?
The canonical SMILES for N,2,2-trimethyl-3-(2-methylpropylcarbamothioylamino)propanamide is CNC(=O)C(C)(C)CNC(=S)NCC(C)C.
What is the InChIKey of N,2,2-trimethyl-3-(2-methylpropylcarbamothioylamino)propanamide?
The InChIKey is FMWYLVLCPYIDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3OS/c1-8(2)6-13-10(16)14-7-11(3,4)9(15)12-5/h8H,6-7H2,1-5H3,(H,12,15)(H2,13,14,16).
What are the key properties of N,2,2-trimethyl-3-(2-methylpropylcarbamothioylamino)propanamide?
N,2,2-trimethyl-3-(2-methylpropylcarbamothioylamino)propanamide has a molecular weight of 245.39 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,2-trimethyl-3-(2-methylpropylcarbamothioylamino)propanamide is sourced from PubChem (CID 103822773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).