N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide

C15H22N2O2S — CID 103020413

IUPACN-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide
SMILESCOC(C)(C)CC(=O)N(C)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H22N2O2S/c1-15(2,19-4)9-13(18)17(3)10-11-6-5-7-12(8-11)14(16)20/h5-8H,9-10H2,1-4H3,(H2,16,20)
InChIKeySEJZKEKDMCMQHA-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.09
Rot. Bonds6

About N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide

N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide (PubChem CID 103020413) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide
PubChem CID103020413
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameN-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide
SMILESCOC(C)(C)CC(=O)N(C)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H22N2O2S/c1-15(2,19-4)9-13(18)17(3)10-11-6-5-7-12(8-11)14(16)20/h5-8H,9-10H2,1-4H3,(H2,16,20)
InChIKeySEJZKEKDMCMQHA-UHFFFAOYSA-N
XLogP2.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-propan-2-yloxyacetamide
CID 112602723
N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide
CID 114752780
methyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79624002
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-thiophen-3-ylacetamide
CID 62967035
N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N-methylthiophene-2-carboxamide
CID 81121564
N-[(3-carbamothioylphenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide
CID 65239101
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide
CID 83135893
N-[(3-carbamothioylphenyl)methyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 55141357
N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide
CID 102921851
3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 104761760
5-bromo-N-[(3-carbamothioylphenyl)methyl]-N-methylfuran-2-carboxamide
CID 62967031

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide?
The IUPAC name of N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide (CID 103020413) is N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide.
What is the SMILES notation for N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide?
The canonical SMILES for N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide is COC(C)(C)CC(=O)N(C)Cc1cccc(C(N)=S)c1.
What is the InChIKey of N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide?
The InChIKey is SEJZKEKDMCMQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-15(2,19-4)9-13(18)17(3)10-11-6-5-7-12(8-11)14(16)20/h5-8H,9-10H2,1-4H3,(H2,16,20).
What are the key properties of N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide?
N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide has a molecular weight of 294.42 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N,3-dimethylbutanamide is sourced from PubChem (CID 103020413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).