N-(3-carbamothioylphenyl)-4-[ethyl(propan-2-yl)amino]butanamide

C16H25N3OS — CID 43265794

IUPACN-(3-carbamothioylphenyl)-4-[ethyl(propan-2-yl)amino]butanamide
SMILESCCN(CCCC(=O)Nc1cccc(C(N)=S)c1)C(C)C
InChIInChI=1S/C16H25N3OS/c1-4-19(12(2)3)10-6-9-15(20)18-14-8-5-7-13(11-14)16(17)21/h5,7-8,11-12H,4,6,9-10H2,1-3H3,(H2,17,21)(H,18,20)
InChIKeyYNQGJCPYRGHRSA-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.77
Rot. Bonds8

About N-(3-carbamothioylphenyl)-4-[ethyl(propan-2-yl)amino]butanamide

N-(3-carbamothioylphenyl)-4-[ethyl(propan-2-yl)amino]butanamide (PubChem CID 43265794) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is N-(3-carbamothioylphenyl)-4-[ethyl(propan-2-yl)amino]butanamide.

Molecular Properties

Compound NameN-(3-carbamothioylphenyl)-4-[ethyl(propan-2-yl)amino]butanamide
PubChem CID43265794
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC NameN-(3-carbamothioylphenyl)-4-[ethyl(propan-2-yl)amino]butanamide
SMILESCCN(CCCC(=O)Nc1cccc(C(N)=S)c1)C(C)C
InChIInChI=1S/C16H25N3OS/c1-4-19(12(2)3)10-6-9-15(20)18-14-8-5-7-13(11-14)16(17)21/h5,7-8,11-12H,4,6,9-10H2,1-3H3,(H2,17,21)(H,18,20)
InChIKeyYNQGJCPYRGHRSA-UHFFFAOYSA-N
XLogP2.77
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.77
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-(aminomethyl)phenyl]-4-[ethyl(propan-2-yl)amino]butanamide
CID 43265468
N-(3-carbamothioylphenyl)-4-propoxybutanamide
CID 43248092
N-(3-carbamothioylphenyl)-3-propan-2-yloxypropanamide
CID 24706022
2-[butan-2-yl(methyl)amino]-N-(3-carbamothioylphenyl)acetamide
CID 43272948
5-[butan-2-yl(ethyl)amino]-N-(3-methylphenyl)pentanamide
CID 21333821
N-(3-carbamothioylphenyl)-3-methoxypropanamide
CID 24705451
3-(3-carbamothioylphenyl)-1,1-diethylurea
CID 79162256
N-(3-carbamothioylphenyl)-3-(3-methylbutoxy)propanamide
CID 24709667
N-(3-carbamothioylphenyl)-2-propan-2-yloxyacetamide
CID 24707621
N-(3-carbamothioylphenyl)-2-[ethyl(2-methoxyethyl)amino]acetamide
CID 61448387
3-(heptanoylamino)benzamide
CID 54789184

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylphenyl)-4-[ethyl(propan-2-yl)amino]butanamide?
The IUPAC name of N-(3-carbamothioylphenyl)-4-[ethyl(propan-2-yl)amino]butanamide (CID 43265794) is N-(3-carbamothioylphenyl)-4-[ethyl(propan-2-yl)amino]butanamide.
What is the SMILES notation for N-(3-carbamothioylphenyl)-4-[ethyl(propan-2-yl)amino]butanamide?
The canonical SMILES for N-(3-carbamothioylphenyl)-4-[ethyl(propan-2-yl)amino]butanamide is CCN(CCCC(=O)Nc1cccc(C(N)=S)c1)C(C)C.
What is the InChIKey of N-(3-carbamothioylphenyl)-4-[ethyl(propan-2-yl)amino]butanamide?
The InChIKey is YNQGJCPYRGHRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-4-19(12(2)3)10-6-9-15(20)18-14-8-5-7-13(11-14)16(17)21/h5,7-8,11-12H,4,6,9-10H2,1-3H3,(H2,17,21)(H,18,20).
What are the key properties of N-(3-carbamothioylphenyl)-4-[ethyl(propan-2-yl)amino]butanamide?
N-(3-carbamothioylphenyl)-4-[ethyl(propan-2-yl)amino]butanamide has a molecular weight of 307.46 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylphenyl)-4-[ethyl(propan-2-yl)amino]butanamide is sourced from PubChem (CID 43265794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).