N-(2-methylpropyl)-3-(2-methylpropylcarbamothioylamino)propanamide

C12H25N3OS — CID 116510044

IUPACN-(2-methylpropyl)-3-(2-methylpropylcarbamothioylamino)propanamide
SMILESCC(C)CNC(=O)CCNC(=S)NCC(C)C
InChIInChI=1S/C12H25N3OS/c1-9(2)7-14-11(16)5-6-13-12(17)15-8-10(3)4/h9-10H,5-8H2,1-4H3,(H,14,16)(H2,13,15,17)
InChIKeyMLQKVENWJWCOPI-UHFFFAOYSA-N
MW259.42 g/mol
LogP1.27
Rot. Bonds7

About N-(2-methylpropyl)-3-(2-methylpropylcarbamothioylamino)propanamide

N-(2-methylpropyl)-3-(2-methylpropylcarbamothioylamino)propanamide (PubChem CID 116510044) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is N-(2-methylpropyl)-3-(2-methylpropylcarbamothioylamino)propanamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-3-(2-methylpropylcarbamothioylamino)propanamide
PubChem CID116510044
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC NameN-(2-methylpropyl)-3-(2-methylpropylcarbamothioylamino)propanamide
SMILESCC(C)CNC(=O)CCNC(=S)NCC(C)C
InChIInChI=1S/C12H25N3OS/c1-9(2)7-14-11(16)5-6-13-12(17)15-8-10(3)4/h9-10H,5-8H2,1-4H3,(H,14,16)(H2,13,15,17)
InChIKeyMLQKVENWJWCOPI-UHFFFAOYSA-N
XLogP1.27
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylpropyl)-2-(propylcarbamothioylamino)acetamide
CID 115598342
2-methyl-3-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-3-oxopropanoic acid
CID 114898951
1-(2-hydroxyethyl)-3-(2-methylpropyl)thiourea
CID 5061824
3-(ethylamino)-N-(2-methylpropyl)propanamide
CID 62832271
N-methyl-2-(2-methylpropylcarbamothioylamino)acetamide
CID 115571220
(2S)-2-hydroxy-4-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 107840936
2,2-dimethyl-4-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-4-oxobutanoic acid
CID 113409591
3-hydroxy-2-[[3-(2-methylpropylamino)-3-oxopropyl]carbamoylamino]propanoic acid
CID 113410923
3-[3-(2-aminoethoxy)propanoylamino]-N-(2-methylpropyl)propanamide
CID 112739075
N-(2-methylpropyl)-4-(propan-2-ylamino)butanamide
CID 60850925
3-[[(E)-but-2-enyl]amino]-N-(2-methylpropyl)propanamide
CID 107899226
N-(2-methylpropyl)-3-(prop-2-enylamino)propanamide
CID 109011984

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-3-(2-methylpropylcarbamothioylamino)propanamide?
The IUPAC name of N-(2-methylpropyl)-3-(2-methylpropylcarbamothioylamino)propanamide (CID 116510044) is N-(2-methylpropyl)-3-(2-methylpropylcarbamothioylamino)propanamide.
What is the SMILES notation for N-(2-methylpropyl)-3-(2-methylpropylcarbamothioylamino)propanamide?
The canonical SMILES for N-(2-methylpropyl)-3-(2-methylpropylcarbamothioylamino)propanamide is CC(C)CNC(=O)CCNC(=S)NCC(C)C.
What is the InChIKey of N-(2-methylpropyl)-3-(2-methylpropylcarbamothioylamino)propanamide?
The InChIKey is MLQKVENWJWCOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-9(2)7-14-11(16)5-6-13-12(17)15-8-10(3)4/h9-10H,5-8H2,1-4H3,(H,14,16)(H2,13,15,17).
What are the key properties of N-(2-methylpropyl)-3-(2-methylpropylcarbamothioylamino)propanamide?
N-(2-methylpropyl)-3-(2-methylpropylcarbamothioylamino)propanamide has a molecular weight of 259.42 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3-(2-methylpropylcarbamothioylamino)propanamide is sourced from PubChem (CID 116510044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).