N-tert-butyl-2-(butylcarbamothioylamino)acetamide

C11H23N3OS — CID 115573160

IUPACN-tert-butyl-2-(butylcarbamothioylamino)acetamide
SMILESCCCCNC(=S)NCC(=O)NC(C)(C)C
InChIInChI=1S/C11H23N3OS/c1-5-6-7-12-10(16)13-8-9(15)14-11(2,3)4/h5-8H2,1-4H3,(H,14,15)(H2,12,13,16)
InChIKeyZYMYMFLLBXXVHS-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.17
Rot. Bonds5

About N-tert-butyl-2-(butylcarbamothioylamino)acetamide

N-tert-butyl-2-(butylcarbamothioylamino)acetamide (PubChem CID 115573160) has the molecular formula C11H23N3OS and a molecular weight of 245.39 g/mol. Its IUPAC name is N-tert-butyl-2-(butylcarbamothioylamino)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(butylcarbamothioylamino)acetamide
PubChem CID115573160
Molecular FormulaC11H23N3OS
Molecular Weight245.39 g/mol
Exact Mass245.16
IUPAC NameN-tert-butyl-2-(butylcarbamothioylamino)acetamide
SMILESCCCCNC(=S)NCC(=O)NC(C)(C)C
InChIInChI=1S/C11H23N3OS/c1-5-6-7-12-10(16)13-8-9(15)14-11(2,3)4/h5-8H2,1-4H3,(H,14,15)(H2,12,13,16)
InChIKeyZYMYMFLLBXXVHS-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-(3-ethoxypropylcarbamothioylamino)acetamide
CID 115573164
N-tert-butyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]acetamide
CID 111149820
N-tert-butyl-2-(butylcarbamothioylamino)propanamide
CID 116509924
N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide
CID 111128589
N-tert-butyl-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111128588
1-butyl-3-(3,3-dimethylbutyl)thiourea
CID 115580660
1-butyl-3-heptylthiourea
CID 19650868
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111240098
N-butyl-2-(carbamothioylamino)acetamide
CID 86103798
1-butyl-3-(3-hydroxypropyl)thiourea
CID 127063787
1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096
N-[2-(tert-butylamino)-2-oxoethyl]-3-(ethylamino)propanamide
CID 62831395

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(butylcarbamothioylamino)acetamide?
The IUPAC name of N-tert-butyl-2-(butylcarbamothioylamino)acetamide (CID 115573160) is N-tert-butyl-2-(butylcarbamothioylamino)acetamide.
What is the SMILES notation for N-tert-butyl-2-(butylcarbamothioylamino)acetamide?
The canonical SMILES for N-tert-butyl-2-(butylcarbamothioylamino)acetamide is CCCCNC(=S)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-(butylcarbamothioylamino)acetamide?
The InChIKey is ZYMYMFLLBXXVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3OS/c1-5-6-7-12-10(16)13-8-9(15)14-11(2,3)4/h5-8H2,1-4H3,(H,14,15)(H2,12,13,16).
What are the key properties of N-tert-butyl-2-(butylcarbamothioylamino)acetamide?
N-tert-butyl-2-(butylcarbamothioylamino)acetamide has a molecular weight of 245.39 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(butylcarbamothioylamino)acetamide is sourced from PubChem (CID 115573160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).