2-carbamothioyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide

C10H15N3OS2 — CID 63240426

IUPAC2-carbamothioyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
SMILESCCC(C(=O)NCCc1nccs1)C(N)=S
InChIInChI=1S/C10H15N3OS2/c1-2-7(9(11)15)10(14)13-4-3-8-12-5-6-16-8/h5-7H,2-4H2,1H3,(H2,11,15)(H,13,14)
InChIKeyADCMIKSSOCDDCO-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.11
Rot. Bonds6

About 2-carbamothioyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide

2-carbamothioyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide (PubChem CID 63240426) has the molecular formula C10H15N3OS2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-carbamothioyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
PubChem CID63240426
Molecular FormulaC10H15N3OS2
Molecular Weight257.38 g/mol
Exact Mass257.07
IUPAC Name2-carbamothioyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
SMILESCCC(C(=O)NCCc1nccs1)C(N)=S
InChIInChI=1S/C10H15N3OS2/c1-2-7(9(11)15)10(14)13-4-3-8-12-5-6-16-8/h5-7H,2-4H2,1H3,(H2,11,15)(H,13,14)
InChIKeyADCMIKSSOCDDCO-UHFFFAOYSA-N
XLogP1.11
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide
CID 63239940
2-carbamothioyl-N-[2-(1,3-thiazol-4-yl)ethyl]butanamide
CID 63826075
(2S)-2-amino-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 63239799
2,2-dimethyl-3-oxo-3-[2-(1,3-thiazol-2-yl)ethylamino]propanoic acid
CID 82820922
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 76988662
2-methyl-3-(methylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide;dihydrochloride
CID 119860322
2-carbamothioyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 63283874
(2S)-2-amino-N-(1,3-thiazol-2-ylmethyl)butanamide
CID 79023405
N-[2-(5-bromothiophen-2-yl)ethyl]-2-carbamothioylbutanamide
CID 114139154
2-methyl-1-[2-(1,3-thiazol-2-yl)ethyl]guanidine
CID 62407842
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 76988657
(2S,3S)-2-amino-3-methyl-N-(1,3-thiazol-2-ylmethyl)pentanamide
CID 61283871

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide?
The IUPAC name of 2-carbamothioyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide (CID 63240426) is 2-carbamothioyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide.
What is the SMILES notation for 2-carbamothioyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide?
The canonical SMILES for 2-carbamothioyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide is CCC(C(=O)NCCc1nccs1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide?
The InChIKey is ADCMIKSSOCDDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS2/c1-2-7(9(11)15)10(14)13-4-3-8-12-5-6-16-8/h5-7H,2-4H2,1H3,(H2,11,15)(H,13,14).
What are the key properties of 2-carbamothioyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide?
2-carbamothioyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide has a molecular weight of 257.38 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide is sourced from PubChem (CID 63240426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).