2-[butan-2-yl(methyl)amino]-N-(3-carbamothioylphenyl)acetamide

C14H21N3OS — CID 43272948

IUPAC2-[butan-2-yl(methyl)amino]-N-(3-carbamothioylphenyl)acetamide
SMILESCCC(C)N(C)CC(=O)Nc1cccc(C(N)=S)c1
InChIInChI=1S/C14H21N3OS/c1-4-10(2)17(3)9-13(18)16-12-7-5-6-11(8-12)14(15)19/h5-8,10H,4,9H2,1-3H3,(H2,15,19)(H,16,18)
InChIKeyPEUQRDULCPZMCU-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.99
Rot. Bonds6

About 2-[butan-2-yl(methyl)amino]-N-(3-carbamothioylphenyl)acetamide

2-[butan-2-yl(methyl)amino]-N-(3-carbamothioylphenyl)acetamide (PubChem CID 43272948) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-[butan-2-yl(methyl)amino]-N-(3-carbamothioylphenyl)acetamide.

Molecular Properties

Compound Name2-[butan-2-yl(methyl)amino]-N-(3-carbamothioylphenyl)acetamide
PubChem CID43272948
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2-[butan-2-yl(methyl)amino]-N-(3-carbamothioylphenyl)acetamide
SMILESCCC(C)N(C)CC(=O)Nc1cccc(C(N)=S)c1
InChIInChI=1S/C14H21N3OS/c1-4-10(2)17(3)9-13(18)16-12-7-5-6-11(8-12)14(15)19/h5-8,10H,4,9H2,1-3H3,(H2,15,19)(H,16,18)
InChIKeyPEUQRDULCPZMCU-UHFFFAOYSA-N
XLogP1.99
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-carbamothioylphenyl)-2-[propan-2-yl(propyl)amino]acetamide
CID 43269592
N-(3-carbamothioylphenyl)-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]propanamide
CID 43374980
N-(3-carbamothioylphenyl)-2-propan-2-yloxyacetamide
CID 24707621
N-(3-carbamothioylphenyl)-4-[ethyl(propan-2-yl)amino]butanamide
CID 43265794
N-(3-carbamothioylphenyl)-2-[ethyl(2-methoxyethyl)amino]acetamide
CID 61448387
N-(3-carbamothioylphenyl)-3-propan-2-yloxypropanamide
CID 24706022
3-(3-carbamothioylphenyl)-1,1-diethylurea
CID 79162256
N-(3-carbamothioylphenyl)-3-methoxypropanamide
CID 24705451
N-(3-carbamothioylphenyl)-3-(3-methylbutoxy)propanamide
CID 24709667
ethyl 2-[[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl]-methylamino]propanoate
CID 71853615
N-(3-carbamothioylphenyl)-3,3,3-trifluoropropanamide
CID 24692503
N-(3-carbamothioylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 29002289

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(methyl)amino]-N-(3-carbamothioylphenyl)acetamide?
The IUPAC name of 2-[butan-2-yl(methyl)amino]-N-(3-carbamothioylphenyl)acetamide (CID 43272948) is 2-[butan-2-yl(methyl)amino]-N-(3-carbamothioylphenyl)acetamide.
What is the SMILES notation for 2-[butan-2-yl(methyl)amino]-N-(3-carbamothioylphenyl)acetamide?
The canonical SMILES for 2-[butan-2-yl(methyl)amino]-N-(3-carbamothioylphenyl)acetamide is CCC(C)N(C)CC(=O)Nc1cccc(C(N)=S)c1.
What is the InChIKey of 2-[butan-2-yl(methyl)amino]-N-(3-carbamothioylphenyl)acetamide?
The InChIKey is PEUQRDULCPZMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-4-10(2)17(3)9-13(18)16-12-7-5-6-11(8-12)14(15)19/h5-8,10H,4,9H2,1-3H3,(H2,15,19)(H,16,18).
What are the key properties of 2-[butan-2-yl(methyl)amino]-N-(3-carbamothioylphenyl)acetamide?
2-[butan-2-yl(methyl)amino]-N-(3-carbamothioylphenyl)acetamide has a molecular weight of 279.41 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(methyl)amino]-N-(3-carbamothioylphenyl)acetamide is sourced from PubChem (CID 43272948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).